1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane

C₁₁H₁₃ClF₃N₃CAS 231953-40-5279.69 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Secondary amine Tertiary amine

Properties

Molecular formula: C₁₁H₁₃ClF₃N₃
Molar mass: 279.69 g/mol
Exact mass: 279.0750 Da
logP: 2.55Crippen estimate
Polar surface area: 28.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed20% of notifiers
H314 Causes severe skin burns and eye damage80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number

231953-40-5

SMILES

C1CNCCN(C1)C2=C(C=C(C=N2)C(F)(F)F)Cl

InChIKey

PKKLERQDFWUWNM-UHFFFAOYSA-N

InChI

InChI=1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2

Weigh it out

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

Names and synonyms

1 names

1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-1,4-diazepane

Work with 1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane

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

1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)piperazine132834-59-490 % similar 2-Chloro-1-(4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)ethan-1-one260553-15-959 % similar 1-(5-Trifluoromethyl-pyridin-2-yl)-piperazine132834-58-349 % similar 1-(3,5-Bis(trifluoromethyl)phenyl)piperazine16172-96-648 % similar 1-[3-(Trifluoromethyl)phenyl]piperazine15532-75-947 % similar 2,3-Dichloro-5-(trifluoromethyl)pyridine69045-84-745 % similar 1-[4-Chloro-3-(trifluoromethyl)phenyl]piperazine41213-04-145 % similar 3-Chloro-2-hydrazinyl-5-(trifluoromethyl)pyridine89570-82-145 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook