1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane

C12H15ClF2N2 — CID 161390073

IUPAC1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane
SMILESCc1ccc(N2CCCC(F)(F)CC2)nc1Cl
InChIInChI=1S/C12H15ClF2N2/c1-9-3-4-10(16-11(9)13)17-7-2-5-12(14,15)6-8-17/h3-4H,2,5-8H2,1H3
InChIKeyVSWGPGLEDQZRTO-UHFFFAOYSA-N
MW260.71 g/mol
LogP3.67
Rot. Bonds1

About 1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane

1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane (PubChem CID 161390073) has the molecular formula C12H15ClF2N2 and a molecular weight of 260.71 g/mol. Its IUPAC name is 1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane.

Molecular Properties

Compound Name1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane
PubChem CID161390073
Molecular FormulaC12H15ClF2N2
Molecular Weight260.71 g/mol
Exact Mass260.09
IUPAC Name1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane
SMILESCc1ccc(N2CCCC(F)(F)CC2)nc1Cl
InChIInChI=1S/C12H15ClF2N2/c1-9-3-4-10(16-11(9)13)17-7-2-5-12(14,15)6-8-17/h3-4H,2,5-8H2,1H3
InChIKeyVSWGPGLEDQZRTO-UHFFFAOYSA-N
XLogP3.67
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.71
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Org 12962
CID 9796408
2-Chloro-6-(4-methylpiperazino)pyridine
CID 10727230
3-chloro-2-(1H-pyrrol-1-yl)-5-(trifluoromethyl)pyridine
CID 671586
N-benzyl-6-chloropyridin-2-amine
CID 2405403
6-Chloro-5-(trifluoromethyl)pyridin-2-amine
CID 13064153
1-[5-(Trifluoromethyl)pyridin-2-yl]azepane
CID 829500
N,N-diethyl-5-(trifluoromethyl)-2-pyridinamine
CID 2991705
1-(6-Chloro-5-(trifluoromethyl)pyridin-2-YL)piperazine hydrochloride
CID 9796407
1-(6-Chloro-2-pyridinyl)-4-[4-(4-fluorophenyl)butyl]piperazine
CID 44209471
6-Chloro-5-ethylpyridin-2-amine
CID 59165985
1-[4-(Trifluoromethyl)-2-pyridinyl]azepane
CID 72112196
3-(6-Chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134790240

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane?
The IUPAC name of 1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane (CID 161390073) is 1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane.
What is the SMILES notation for 1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane?
The canonical SMILES for 1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane is Cc1ccc(N2CCCC(F)(F)CC2)nc1Cl.
What is the InChIKey of 1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane?
The InChIKey is VSWGPGLEDQZRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2/c1-9-3-4-10(16-11(9)13)17-7-2-5-12(14,15)6-8-17/h3-4H,2,5-8H2,1H3.
What are the key properties of 1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane?
1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane has a molecular weight of 260.71 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane is sourced from PubChem (CID 161390073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).