2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine

C17H25BrFN — CID 65390837

IUPAC2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Br)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C17H25BrFN/c1-17(2)8-6-13(7-9-17)16(20-3)11-12-4-5-15(19)14(18)10-12/h4-5,10,13,16,20H,6-9,11H2,1-3H3
InChIKeyQTJTXLUKYFUMNL-UHFFFAOYSA-N
MW342.30 g/mol
LogP4.94
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine

2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine (PubChem CID 65390837) has the molecular formula C17H25BrFN and a molecular weight of 342.30 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
PubChem CID65390837
Molecular FormulaC17H25BrFN
Molecular Weight342.30 g/mol
Exact Mass341.12
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Br)c1)C1CCC(C)(C)CC1
InChIInChI=1S/C17H25BrFN/c1-17(2)8-6-13(7-9-17)16(20-3)11-12-4-5-15(19)14(18)10-12/h4-5,10,13,16,20H,6-9,11H2,1-3H3
InChIKeyQTJTXLUKYFUMNL-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-cyclobutyl-N-methylethanamine
CID 64987034
2-(3-bromo-4-fluorophenyl)-N-methyl-1-(4-propylcyclohexyl)ethanamine
CID 65424348
2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanol
CID 65390212
2-(3-bromo-4-fluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylethanamine
CID 107188023
2-(5-bromo-2-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine
CID 65392217
1-(6-bicyclo[3.1.0]hexanyl)-2-(3-bromo-4-fluorophenyl)-N-methylethanamine
CID 115818368
N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63415531
[2-(3-bromo-4-fluorophenyl)-1-(oxan-4-yl)ethyl]hydrazine
CID 105229545
2-(3-chloro-4-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 103040140
[2-(4-chloro-3-fluorophenyl)-1-(4,4-dimethylcyclohexyl)ethyl]hydrazine
CID 107895103
2-(3-bromo-4-fluorophenyl)-1-(1,4-dimethylpiperazin-2-yl)-N-methylethanamine
CID 79658598
1-(4,4-dimethylcyclohexyl)-2-(furan-3-yl)-N-methylethanamine
CID 83174667

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine (CID 65390837) is 2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine is CNC(Cc1ccc(F)c(Br)c1)C1CCC(C)(C)CC1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine?
The InChIKey is QTJTXLUKYFUMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN/c1-17(2)8-6-13(7-9-17)16(20-3)11-12-4-5-15(19)14(18)10-12/h4-5,10,13,16,20H,6-9,11H2,1-3H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine?
2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine has a molecular weight of 342.30 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylethanamine is sourced from PubChem (CID 65390837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).