1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine

C16H21BrF3N — CID 104988173

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine
SMILESCNC(c1ccc(Br)c(C(F)(F)F)c1)C1CCC(C)CC1
InChIInChI=1S/C16H21BrF3N/c1-10-3-5-11(6-4-10)15(21-2)12-7-8-14(17)13(9-12)16(18,19)20/h7-11,15,21H,3-6H2,1-2H3
InChIKeyKQMBFELNCMYPAG-UHFFFAOYSA-N
MW364.25 g/mol
LogP5.55
Rot. Bonds3

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine

1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine (PubChem CID 104988173) has the molecular formula C16H21BrF3N and a molecular weight of 364.25 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine
PubChem CID104988173
Molecular FormulaC16H21BrF3N
Molecular Weight364.25 g/mol
Exact Mass363.08
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine
SMILESCNC(c1ccc(Br)c(C(F)(F)F)c1)C1CCC(C)CC1
InChIInChI=1S/C16H21BrF3N/c1-10-3-5-11(6-4-10)15(21-2)12-7-8-14(17)13(9-12)16(18,19)20/h7-11,15,21H,3-6H2,1-2H3
InChIKeyKQMBFELNCMYPAG-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.25
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-3-methylphenyl)-1-cyclopropyl-N-methylmethanamine
CID 104994251
N-methyl-1-(4-methylcyclohexyl)-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 104987916
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyclopentyl-N-methylethanamine
CID 115847452
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 104657499
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 115855875
1-(3-bromo-4-chlorophenyl)-1-cyclopropyl-N-methylmethanamine
CID 115567170
1-(4-fluoro-3-methoxyphenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 104988080
1-(4-chlorophenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 55185676
1-(5-bromothiophen-3-yl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 105153841
1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 106942370
1-(4-bromo-3-methylphenyl)-1-cycloheptyl-N-methylmethanamine
CID 105027806
[4-bromo-3-(trifluoromethyl)phenyl]-cyclopentylmethanol
CID 115840545

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine (CID 104988173) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine is CNC(c1ccc(Br)c(C(F)(F)F)c1)C1CCC(C)CC1.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine?
The InChIKey is KQMBFELNCMYPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF3N/c1-10-3-5-11(6-4-10)15(21-2)12-7-8-14(17)13(9-12)16(18,19)20/h7-11,15,21H,3-6H2,1-2H3.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine has a molecular weight of 364.25 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-1-(4-methylcyclohexyl)methanamine is sourced from PubChem (CID 104988173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).