4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine

C13H17ClF2IN3 — CID 171572403

IUPAC4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine
SMILESFC(F)CNC1CCC(Nc2cc(Cl)ncc2I)CC1
InChIInChI=1S/C13H17ClF2IN3/c14-12-5-11(10(17)6-19-12)20-9-3-1-8(2-4-9)18-7-13(15)16/h5-6,8-9,13,18H,1-4,7H2,(H,19,20)
InChIKeyHIVOEQLOKIPOQH-UHFFFAOYSA-N
MW415.65 g/mol
LogP3.92
Rot. Bonds5

About 4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine

4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine (PubChem CID 171572403) has the molecular formula C13H17ClF2IN3 and a molecular weight of 415.65 g/mol. Its IUPAC name is 4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine
PubChem CID171572403
Molecular FormulaC13H17ClF2IN3
Molecular Weight415.65 g/mol
Exact Mass415.01
IUPAC Name4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine
SMILESFC(F)CNC1CCC(Nc2cc(Cl)ncc2I)CC1
InChIInChI=1S/C13H17ClF2IN3/c14-12-5-11(10(17)6-19-12)20-9-3-1-8(2-4-9)18-7-13(15)16/h5-6,8-9,13,18H,1-4,7H2,(H,19,20)
InChIKeyHIVOEQLOKIPOQH-UHFFFAOYSA-N
XLogP3.92
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine (CID 171572403) is 4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine is FC(F)CNC1CCC(Nc2cc(Cl)ncc2I)CC1.
What is the InChIKey of 4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine?
The InChIKey is HIVOEQLOKIPOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2IN3/c14-12-5-11(10(17)6-19-12)20-9-3-1-8(2-4-9)18-7-13(15)16/h5-6,8-9,13,18H,1-4,7H2,(H,19,20).
What are the key properties of 4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine?
4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine has a molecular weight of 415.65 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chloro-5-iodo-4-pyridinyl)-1-N-(2,2-difluoroethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 171572403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).