1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine

C12H12BrClF3N — CID 117114682

IUPAC1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine
SMILESNC1(c2c(F)c(F)c(Br)c(F)c2Cl)CCCCC1
InChIInChI=1S/C12H12BrClF3N/c13-7-10(16)8(14)6(9(15)11(7)17)12(18)4-2-1-3-5-12/h1-5,18H2
InChIKeyKPLPDLMSQWZHFT-UHFFFAOYSA-N
MW342.59 g/mol
LogP4.64
Rot. Bonds1

About 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine

1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine (PubChem CID 117114682) has the molecular formula C12H12BrClF3N and a molecular weight of 342.59 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine
PubChem CID117114682
Molecular FormulaC12H12BrClF3N
Molecular Weight342.59 g/mol
Exact Mass340.98
IUPAC Name1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine
SMILESNC1(c2c(F)c(F)c(Br)c(F)c2Cl)CCCCC1
InChIInChI=1S/C12H12BrClF3N/c13-7-10(16)8(14)6(9(15)11(7)17)12(18)4-2-1-3-5-12/h1-5,18H2
InChIKeyKPLPDLMSQWZHFT-UHFFFAOYSA-N
XLogP4.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine (CID 117114682) is 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine is NC1(c2c(F)c(F)c(Br)c(F)c2Cl)CCCCC1.
What is the InChIKey of 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is KPLPDLMSQWZHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF3N/c13-7-10(16)8(14)6(9(15)11(7)17)12(18)4-2-1-3-5-12/h1-5,18H2.
What are the key properties of 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine?
1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 342.59 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 117114682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).