1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine

C16H22BrF2N — CID 107539161

IUPAC1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine
SMILESCNC(c1ccc(F)c(F)c1Br)C1CCC(C)C(C)C1
InChIInChI=1S/C16H22BrF2N/c1-9-4-5-11(8-10(9)2)16(20-3)12-6-7-13(18)15(19)14(12)17/h6-7,9-11,16,20H,4-5,8H2,1-3H3
InChIKeyWKNBUYLUNFQBPN-UHFFFAOYSA-N
MW346.26 g/mol
LogP5.06
Rot. Bonds3

About 1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine

1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine (PubChem CID 107539161) has the molecular formula C16H22BrF2N and a molecular weight of 346.26 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine
PubChem CID107539161
Molecular FormulaC16H22BrF2N
Molecular Weight346.26 g/mol
Exact Mass345.09
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine
SMILESCNC(c1ccc(F)c(F)c1Br)C1CCC(C)C(C)C1
InChIInChI=1S/C16H22BrF2N/c1-9-4-5-11(8-10(9)2)16(20-3)12-6-7-13(18)15(19)14(12)17/h6-7,9-11,16,20H,4-5,8H2,1-3H3
InChIKeyWKNBUYLUNFQBPN-UHFFFAOYSA-N
XLogP5.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.26
LogP ≤ 55.06
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

N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 107539367
1-(3,4-dimethylcyclohexyl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 104989351
[(2-bromo-3,4-difluorophenyl)-(3,5-dimethylcyclohexyl)methyl]hydrazine
CID 107541415
(2-bromo-3,4-difluorophenyl)-(4-methylcyclohexyl)methanamine
CID 107538638
1-(3,4-dimethylcyclohexyl)-N-methyl-1-naphthalen-1-ylmethanamine
CID 64738647
N-[(2-bromo-3,4-difluorophenyl)-(4-ethylcyclohexyl)methyl]ethanamine
CID 107539192
1-(3,4-dimethylcyclohexyl)-N-methyl-1-(4-methylphenyl)methanamine
CID 64740235
N-[(2-bromo-3,4-difluorophenyl)-(3-ethylcyclohexyl)methyl]ethanamine
CID 107539188
N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2,3,4-trifluorophenyl)methanamine
CID 115998083
1-(2,3-dimethoxyphenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine
CID 105154541
N-[(2,6-difluoro-3-methylphenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 104989303
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 115998070

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine (CID 107539161) is 1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine is CNC(c1ccc(F)c(F)c1Br)C1CCC(C)C(C)C1.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine?
The InChIKey is WKNBUYLUNFQBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2N/c1-9-4-5-11(8-10(9)2)16(20-3)12-6-7-13(18)15(19)14(12)17/h6-7,9-11,16,20H,4-5,8H2,1-3H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine?
1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine has a molecular weight of 346.26 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)-N-methylmethanamine is sourced from PubChem (CID 107539161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).