1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane

C12H12Cl3F3N2 — CID 534561

IUPAC1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane
SMILESFC(F)(F)c1c(Cl)nc(N2CCCCCC2)c(Cl)c1Cl
InChIInChI=1S/C12H12Cl3F3N2/c13-8-7(12(16,17)18)10(15)19-11(9(8)14)20-5-3-1-2-4-6-20/h1-6H2
InChIKeyUZCPNMULNTYUHV-UHFFFAOYSA-N
MW347.60 g/mol
LogP5.44
Rot. Bonds1

About 1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane

1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane (PubChem CID 534561) has the molecular formula C12H12Cl3F3N2 and a molecular weight of 347.60 g/mol. Its IUPAC name is 1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane.

Molecular Properties

Compound Name1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane
PubChem CID534561
Molecular FormulaC12H12Cl3F3N2
Molecular Weight347.60 g/mol
Exact Mass346.00
IUPAC Name1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane
SMILESFC(F)(F)c1c(Cl)nc(N2CCCCCC2)c(Cl)c1Cl
InChIInChI=1S/C12H12Cl3F3N2/c13-8-7(12(16,17)18)10(15)19-11(9(8)14)20-5-3-1-2-4-6-20/h1-6H2
InChIKeyUZCPNMULNTYUHV-UHFFFAOYSA-N
XLogP5.44
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.60
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane 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

5-Chloro-2-diethylaminotrifluoropyridine
CID 85757812
3-chloro-6-N,6-N-dimethyl-5-(trifluoromethyl)pyridine-2,6-diamine
CID 22101791
2-(Azepan-1-yl)-6-(difluoromethylchloranuidyl)pyridine-3-carbonitrile
CID 140645780
1-[6-Chloro-5-(trifluoromethyl)pyridin-2-yl]-4,4-difluoroazepane
CID 146525859
5-Chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile
CID 146525981
1-[6-Chloro-5-(trifluoromethyl)pyridin-2-yl]azepane
CID 153575699
5-Chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 153575701
5,6-dichloro-3-ethenyl-4-fluoro-N-methylpyridin-2-amine
CID 156715215
1-(6-Chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane
CID 161390073
[5-Chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid
CID 169248966
1-(5-Chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane
CID 169249191
1-(5-Chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane
CID 169249225

Frequently Asked Questions

What is the IUPAC name of 1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane?
The IUPAC name of 1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane (CID 534561) is 1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane.
What is the SMILES notation for 1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane?
The canonical SMILES for 1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane is FC(F)(F)c1c(Cl)nc(N2CCCCCC2)c(Cl)c1Cl.
What is the InChIKey of 1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane?
The InChIKey is UZCPNMULNTYUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3F3N2/c13-8-7(12(16,17)18)10(15)19-11(9(8)14)20-5-3-1-2-4-6-20/h1-6H2.
What are the key properties of 1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane?
1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane has a molecular weight of 347.60 g/mol, XLogP of 5.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,6-trichloro-5-(trifluoromethyl)-2-pyridinyl]azepane is sourced from PubChem (CID 534561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).