chempirical

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

C11H13ClF3N3CAS 231953-40-5279.69 g/mol

Open in Covalent MOL file
NHNNFFFCl
Alkyl halideAryl halideSecondary amineTertiary 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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

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

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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)-2-pyridinyl]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-(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 1-[4-(Trifluoromethyl)phenyl]piperazine30459-17-744 % similar 1-(3-Trifluoromethylphenyl)piperazine hydrochloride16015-69-344 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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