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

C12H12BrClF3N — CID 117114683

IUPAC1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine
SMILESNC1(c2c(F)c(F)c(Cl)c(F)c2Br)CCCCC1
InChIInChI=1S/C12H12BrClF3N/c13-7-6(12(18)4-2-1-3-5-12)9(15)11(17)8(14)10(7)16/h1-5,18H2
InChIKeyNBBKDEJMDKIYGZ-UHFFFAOYSA-N
MW342.59 g/mol
LogP4.64
Rot. Bonds1

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

1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine (PubChem CID 117114683) has the molecular formula C12H12BrClF3N and a molecular weight of 342.59 g/mol. Its IUPAC name is 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine
PubChem CID117114683
Molecular FormulaC12H12BrClF3N
Molecular Weight342.59 g/mol
Exact Mass340.98
IUPAC Name1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine
SMILESNC1(c2c(F)c(F)c(Cl)c(F)c2Br)CCCCC1
InChIInChI=1S/C12H12BrClF3N/c13-7-6(12(18)4-2-1-3-5-12)9(15)11(17)8(14)10(7)16/h1-5,18H2
InChIKeyNBBKDEJMDKIYGZ-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'}

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Related Compounds

1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutan-1-amine
CID 117112984
[1-(4-chloro-2,3,5,6-tetrafluorophenyl)cyclohexyl]methanamine
CID 117113496
2-(1-aminocyclopentyl)-4-bromo-3-fluorophenol
CID 84810334
1-(6-chloro-2-fluoro-3-methylphenyl)cyclohexan-1-amine
CID 117356604
4-(1-aminocyclopentyl)-2-bromo-3,5-difluorophenol
CID 117471497
1-(2-bromo-6-fluoro-3-methylphenyl)cyclohexan-1-amine
CID 117461280
1-(5-bromo-2-fluoro-3,6-dimethylphenyl)cyclohexan-1-amine
CID 117483815
4-(1-aminocyclohexyl)-5-bromo-3-fluorobenzene-1,2-diol
CID 117489242
1-(2-chloro-3-fluorophenyl)cyclohexan-1-amine
CID 117327946
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopentan-1-amine
CID 117468481
1-(3-bromo-2-fluoro-6-methylphenyl)cyclopentan-1-amine
CID 84809683
1-(4-chloro-2,3,5,6-tetrafluorophenyl)cyclopentane-1-carboxylic acid
CID 117114219

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine (CID 117114683) is 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine is NC1(c2c(F)c(F)c(Cl)c(F)c2Br)CCCCC1.
What is the InChIKey of 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is NBBKDEJMDKIYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF3N/c13-7-6(12(18)4-2-1-3-5-12)9(15)11(17)8(14)10(7)16/h1-5,18H2.
What are the key properties of 1-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine?
1-(2-bromo-4-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-(2-bromo-4-chloro-3,5,6-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 117114683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).