2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine

C17H24BrF2N — CID 106943543

IUPAC2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine
SMILESCNC1CC(C)CCC1C(C)(C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C17H24BrF2N/c1-10-5-6-11(14(9-10)21-4)17(2,3)15-13(19)8-7-12(18)16(15)20/h7-8,10-11,14,21H,5-6,9H2,1-4H3
InChIKeyZRHJLLSRMYQBFC-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.03
Rot. Bonds3

About 2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine

2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine (PubChem CID 106943543) has the molecular formula C17H24BrF2N and a molecular weight of 360.29 g/mol. Its IUPAC name is 2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine
PubChem CID106943543
Molecular FormulaC17H24BrF2N
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine
SMILESCNC1CC(C)CCC1C(C)(C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C17H24BrF2N/c1-10-5-6-11(14(9-10)21-4)17(2,3)15-13(19)8-7-12(18)16(15)20/h7-8,10-11,14,21H,5-6,9H2,1-4H3
InChIKeyZRHJLLSRMYQBFC-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine?
The IUPAC name of 2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine (CID 106943543) is 2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine.
What is the SMILES notation for 2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine?
The canonical SMILES for 2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine is CNC1CC(C)CCC1C(C)(C)c1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine?
The InChIKey is ZRHJLLSRMYQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF2N/c1-10-5-6-11(14(9-10)21-4)17(2,3)15-13(19)8-7-12(18)16(15)20/h7-8,10-11,14,21H,5-6,9H2,1-4H3.
What are the key properties of 2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine?
2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine has a molecular weight of 360.29 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-2,6-difluorophenyl)propan-2-yl]-N,5-dimethylcyclohexan-1-amine is sourced from PubChem (CID 106943543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).