3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine

C13H15ClFN — CID 107888219

IUPAC3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine
SMILESNC1C=C(Cc2ccc(Cl)c(F)c2)CCC1
InChIInChI=1S/C13H15ClFN/c14-12-5-4-10(8-13(12)15)6-9-2-1-3-11(16)7-9/h4-5,7-8,11H,1-3,6,16H2
InChIKeyWVLBXTDIDQTDOS-UHFFFAOYSA-N
MW239.72 g/mol
LogP3.46
Rot. Bonds2

About 3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine

3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine (PubChem CID 107888219) has the molecular formula C13H15ClFN and a molecular weight of 239.72 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine
PubChem CID107888219
Molecular FormulaC13H15ClFN
Molecular Weight239.72 g/mol
Exact Mass239.09
IUPAC Name3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine
SMILESNC1C=C(Cc2ccc(Cl)c(F)c2)CCC1
InChIInChI=1S/C13H15ClFN/c14-12-5-4-10(8-13(12)15)6-9-2-1-3-11(16)7-9/h4-5,7-8,11H,1-3,6,16H2
InChIKeyWVLBXTDIDQTDOS-UHFFFAOYSA-N
XLogP3.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine 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

3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]cycloheptene
CID 107888317
3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-ol
CID 114013021
3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107888137
2-[(4-chloro-3-fluorophenyl)methyl]cyclopentan-1-one
CID 107882808
3-[(4-chloro-3-fluorophenyl)methyl]cycloheptan-1-amine
CID 107888146
3-[(3-chloro-4-fluorophenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 103041671
3-[(4-iodophenyl)methyl]cyclopent-2-en-1-amine
CID 65489768
2-(4-chloro-3-fluorophenyl)-1-cyclohexylethanamine
CID 114012687
1-(2-aminocyclopentyl)-2-(4-chloro-3-fluorophenyl)ethanone
CID 107890100
3-[(4-chloro-3-fluorophenyl)methyl]-3-fluorocyclohexan-1-amine
CID 114013147
3-[(2,4-difluorophenyl)methyl]cyclopent-2-en-1-amine
CID 65174290
3-[(4-chloro-3-fluorophenyl)methyl]-3-fluorocyclobutan-1-amine
CID 107889770

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine (CID 107888219) is 3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine is NC1C=C(Cc2ccc(Cl)c(F)c2)CCC1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine?
The InChIKey is WVLBXTDIDQTDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN/c14-12-5-4-10(8-13(12)15)6-9-2-1-3-11(16)7-9/h4-5,7-8,11H,1-3,6,16H2.
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine?
3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine has a molecular weight of 239.72 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 107888219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).