(2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine

C14H18BrF2N — CID 107538638

IUPAC(2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine
SMILESCC1CCC(C(N)c2ccc(F)c(F)c2Br)CC1
InChIInChI=1S/C14H18BrF2N/c1-8-2-4-9(5-3-8)14(18)10-6-7-11(16)13(17)12(10)15/h6-9,14H,2-5,18H2,1H3
InChIKeyQCRHXXFENWCUNK-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.55
Rot. Bonds2

About (2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine

(2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine (PubChem CID 107538638) has the molecular formula C14H18BrF2N and a molecular weight of 318.21 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine
PubChem CID107538638
Molecular FormulaC14H18BrF2N
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name(2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine
SMILESCC1CCC(C(N)c2ccc(F)c(F)c2Br)CC1
InChIInChI=1S/C14H18BrF2N/c1-8-2-4-9(5-3-8)14(18)10-6-7-11(16)13(17)12(10)15/h6-9,14H,2-5,18H2,1H3
InChIKeyQCRHXXFENWCUNK-UHFFFAOYSA-N
XLogP4.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-3,4-difluorophenyl)-cyclobutylmethanamine
CID 103852507
(2-bromo-3,4-difluorophenyl)-cyclopentylmethanamine
CID 103852506
(4-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanamine
CID 62965487
(1S)-1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 103739050
1-(2-bromo-3,4-difluorophenyl)ethanamine
CID 84699199
(4-bromo-2-methylphenyl)-(4-methylcyclohexyl)methanamine
CID 104987996
[(2-bromo-3,4-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]hydrazine
CID 107541415
cycloheptyl-(2,3,4-trifluorophenyl)methanamine
CID 65399083
(R)-cyclopentyl-(2,3,4-trifluorophenyl)methanamine;hydrochloride
CID 171205794
(R)-(4-bromo-2-fluorophenyl)-cyclopropylmethanamine
CID 130968166
(5-bromo-2-fluorophenyl)-cyclopropylmethanamine;hydrochloride
CID 155487191
1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine
CID 107539161

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine (CID 107538638) is (2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine is CC1CCC(C(N)c2ccc(F)c(F)c2Br)CC1.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine?
The InChIKey is QCRHXXFENWCUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-8-2-4-9(5-3-8)14(18)10-6-7-11(16)13(17)12(10)15/h6-9,14H,2-5,18H2,1H3.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine?
(2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine has a molecular weight of 318.21 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine is sourced from PubChem (CID 107538638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).