3-Fluoro-4-(trifluoromethyl)aniline

C₇H₅F₄NCAS 69411-68-3179.12 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Primary amine

Properties

Molecular formula: C₇H₅F₄N
Molar mass: 179.12 g/mol
Exact mass: 179.0358 Da
logP: 2.43Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed14.3% of notifiers
H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled14.3% of notifiers
H302 Harmful if swallowed85.7% of notifiers
H311 Toxic in contact with skin71.4% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H331 Toxic if inhaled14.3% of notifiers
H332 Harmful if inhaled85.7% of notifiers
H335 May cause respiratory irritation14.3% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

69411-68-3

SMILES

Nc1ccc(C(F)(F)F)c(F)c1

InChIKey

CRRVZRDISHOQQL-UHFFFAOYSA-N

InChI

InChI=1S/C7H5F4N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Benzenamine, 3-fluoro-4-(trifluoromethyl)-
3-Fluoro-4-(trifluoromethyl)benzenamine
4-Amino-2-fluorobenzotrifluoride
3-Fluoro-4-trifluoromethylphenylamine

Work with 3-Fluoro-4-(trifluoromethyl)aniline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2'-Bis(trifluoromethyl)benzidine341-58-259 % similar 2,4-Difluorobenzotrifluoride64248-61-959 % similar 3-Chloro-4-trifluoromethylaniline445-13-658 % similar 2-(Trifluoromethyl)benzene-1,4-diamine364-13-657 % similar 3,4-Difluoroaniline3863-11-456 % similar 3,5-Difluoro-4-(trifluoromethyl)benzenamine123950-44-755 % similar 4-Bromo-2-fluorobenzotrifluoride142808-15-955 % similar 4-Chloro-2-fluorobenzotrifluoride94444-59-455 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-6-fluorobenzotrifluoride123973-22-8 2-Fluoro-3-(trifluoromethyl)aniline123973-25-1 2-Fluoro-6-(trifluoromethyl)aniline144851-61-6 4-Fluoro-3-(trifluoromethyl)aniline2357-47-3 4-Fluoro-2-(trifluoromethyl)aniline393-39-5 3-Fluoro-5-trifluoromethylaniline454-67-1 2-Fluoro-5-(trifluoromethyl)aniline535-52-4 2-Fluoro-4-(trifluoromethyl)aniline69409-98-9

Elsewhere

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