1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane

C13H16ClF2IN2 — CID 169249225

IUPAC1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane
SMILESCc1nc(N2CCCC(F)(F)CC2)c(I)c(C)c1Cl
InChIInChI=1S/C13H16ClF2IN2/c1-8-10(14)9(2)18-12(11(8)17)19-6-3-4-13(15,16)5-7-19/h3-7H2,1-2H3
InChIKeyUEUYGYCTYDBWME-UHFFFAOYSA-N
MW400.64 g/mol
LogP4.58
Rot. Bonds1

About 1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane

1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane (PubChem CID 169249225) has the molecular formula C13H16ClF2IN2 and a molecular weight of 400.64 g/mol. Its IUPAC name is 1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane.

Molecular Properties

Compound Name1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane
PubChem CID169249225
Molecular FormulaC13H16ClF2IN2
Molecular Weight400.64 g/mol
Exact Mass400.00
IUPAC Name1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane
SMILESCc1nc(N2CCCC(F)(F)CC2)c(I)c(C)c1Cl
InChIInChI=1S/C13H16ClF2IN2/c1-8-10(14)9(2)18-12(11(8)17)19-6-3-4-13(15,16)5-7-19/h3-7H2,1-2H3
InChIKeyUEUYGYCTYDBWME-UHFFFAOYSA-N
XLogP4.58
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.64
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(5-chloro-3-iodo-4,6-dimethyl-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

5-Chloro-4,6-dimethyl-2-piperidylpyridine-3-carbonitrile
CID 613372
1-[3,4,6-Trichloro-5-(trifluoromethyl)pyridin-2-yl]azepane
CID 534561
3-chloro-2-(4,4-difluoropiperidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
CID 24959637
[2-(Azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]methanamine
CID 58873754
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
1-[6-Methyl-5-(trifluoromethyl)-2-pyridinyl]azepane
CID 153575716
1-(6-Chloro-5-methyl-2-pyridinyl)-4,4-difluoroazepane
CID 161390073
4-Chloro-3,6-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 166080609
4-Chloro-3-iodo-6-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166080717

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane?
The IUPAC name of 1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane (CID 169249225) is 1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane.
What is the SMILES notation for 1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane?
The canonical SMILES for 1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane is Cc1nc(N2CCCC(F)(F)CC2)c(I)c(C)c1Cl.
What is the InChIKey of 1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane?
The InChIKey is UEUYGYCTYDBWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2IN2/c1-8-10(14)9(2)18-12(11(8)17)19-6-3-4-13(15,16)5-7-19/h3-7H2,1-2H3.
What are the key properties of 1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane?
1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane has a molecular weight of 400.64 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane is sourced from PubChem (CID 169249225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).