2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine

C14H18BrF2N — CID 102637204

IUPAC2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine
SMILESCN(Cc1c(F)cccc1F)C1CCCCC1Br
InChIInChI=1S/C14H18BrF2N/c1-18(14-8-3-2-5-11(14)15)9-10-12(16)6-4-7-13(10)17/h4,6-7,11,14H,2-3,5,8-9H2,1H3
InChIKeyDUZFNGLQTZQQMD-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.10
Rot. Bonds3

About 2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine

2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine (PubChem CID 102637204) has the molecular formula C14H18BrF2N and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine
PubChem CID102637204
Molecular FormulaC14H18BrF2N
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine
SMILESCN(Cc1c(F)cccc1F)C1CCCCC1Br
InChIInChI=1S/C14H18BrF2N/c1-18(14-8-3-2-5-11(14)15)9-10-12(16)6-4-7-13(10)17/h4,6-7,11,14H,2-3,5,8-9H2,1H3
InChIKeyDUZFNGLQTZQQMD-UHFFFAOYSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine?
The IUPAC name of 2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine (CID 102637204) is 2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine is CN(Cc1c(F)cccc1F)C1CCCCC1Br.
What is the InChIKey of 2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine?
The InChIKey is DUZFNGLQTZQQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-18(14-8-3-2-5-11(14)15)9-10-12(16)6-4-7-13(10)17/h4,6-7,11,14H,2-3,5,8-9H2,1H3.
What are the key properties of 2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine?
2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine has a molecular weight of 318.20 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 102637204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).