1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine

C16H24ClFN4 — CID 67627985

IUPAC1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc(F)c(Cl)c2)(N2CCNCC2)C1
InChIInChI=1S/C16H24ClFN4/c17-14-10-13(3-4-15(14)18)21-16(5-1-2-12(19)11-16)22-8-6-20-7-9-22/h3-4,10,12,20-21H,1-2,5-9,11,19H2
InChIKeyFMGLYDSSPBDKSS-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.39
Rot. Bonds3

About 1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine

1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine (PubChem CID 67627985) has the molecular formula C16H24ClFN4 and a molecular weight of 326.85 g/mol. Its IUPAC name is 1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine
PubChem CID67627985
Molecular FormulaC16H24ClFN4
Molecular Weight326.85 g/mol
Exact Mass326.17
IUPAC Name1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc(F)c(Cl)c2)(N2CCNCC2)C1
InChIInChI=1S/C16H24ClFN4/c17-14-10-13(3-4-15(14)18)21-16(5-1-2-12(19)11-16)22-8-6-20-7-9-22/h3-4,10,12,20-21H,1-2,5-9,11,19H2
InChIKeyFMGLYDSSPBDKSS-UHFFFAOYSA-N
XLogP2.39
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-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 1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine?
The IUPAC name of 1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine (CID 67627985) is 1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine is NC1CCCC(Nc2ccc(F)c(Cl)c2)(N2CCNCC2)C1.
What is the InChIKey of 1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine?
The InChIKey is FMGLYDSSPBDKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN4/c17-14-10-13(3-4-15(14)18)21-16(5-1-2-12(19)11-16)22-8-6-20-7-9-22/h3-4,10,12,20-21H,1-2,5-9,11,19H2.
What are the key properties of 1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine?
1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine has a molecular weight of 326.85 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-fluorophenyl)-1-piperazin-1-ylcyclohexane-1,3-diamine is sourced from PubChem (CID 67627985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).