2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene

C₁₈H₁₄FISCAS 898566-17-1408.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₈H₁₄FIS
Molar mass: 408.27 g/mol
Exact mass: 407.9845 Da
Melting point: 109–110 °C
logP: 6.06Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed90.7% of notifiers
H318 Causes serious eye damage90.7% of notifiers
H413 May cause long lasting harmful effects to aquatic life93% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P501

Identifiers

CAS number

898566-17-1

SMILES

Cc1ccc(I)cc1Cc1ccc(-c2ccc(F)cc2)s1

InChIKey

MGXZKAYHSITHMW-UHFFFAOYSA-N

InChI

InChI=1S/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3

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

Names and synonyms

4 names

Thiophene, 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]-
2-(4-Fluorophenyl)-5-(5-iodo-2-methylbenzyl)thiophene
5-(5-Iodo-2-methylbenzyl)-2-(4-fluorophenyl)thiophene
2-(5-Iodo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene

Work with 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene

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-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene1030825-20-772 % similar Canagliflozin842133-18-053 % similar Canagliflozin928672-86-053 % similar (2S,3R,4S,5S,6R)-2-(3-((5-(4-Fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-tetrahydro-6-(hydroxymethyl)-2-methoxy-2H-pyran-3,4,5-triol1358581-37-948 % similar (1S)-1,5-Anhydro-1-C-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-D-glucitol 2,3,4,6-tetraacetate866607-35-447 % similar 5-(4-Fluorophenyl)-3-methyl-2-thiophenecarbonitrile175137-39-042 % similar 2-Fluoro-4-iodo-1-methylbenzene39998-81-736 % similar 5-Fluoro-2-methylbenzenemethanamine261951-69-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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