N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine

C17H18BrClFN — CID 106878302

IUPACN-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1Cl)c1c(C)cc(F)cc1C
InChIInChI=1S/C17H18BrClFN/c1-4-21-17(13-6-5-7-14(18)16(13)19)15-10(2)8-12(20)9-11(15)3/h5-9,17,21H,4H2,1-3H3
InChIKeyMCPFDURLFXGYAM-UHFFFAOYSA-N
MW370.69 g/mol
LogP5.56
Rot. Bonds4

About N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine

N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine (PubChem CID 106878302) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine
PubChem CID106878302
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC NameN-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1Cl)c1c(C)cc(F)cc1C
InChIInChI=1S/C17H18BrClFN/c1-4-21-17(13-6-5-7-14(18)16(13)19)15-10(2)8-12(20)9-11(15)3/h5-9,17,21H,4H2,1-3H3
InChIKeyMCPFDURLFXGYAM-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dibromophenyl)-N-methylbutan-1-amine
CID 57025297
N-[[3-bromo-5-[(3-fluorophenyl)methyl]-4-methylphenyl]methyl]cyclopropanamine
CID 58170925
(2R)-1-(3-bromo-4-fluorophenyl)-2-(4-chloro-3-methylphenyl)butan-1-amine
CID 67537218
N-[[2-(2-chloro-4-fluorophenyl)phenyl]methyl]propan-2-amine
CID 115504936
N-[1-[3-(5-bromo-2-methylphenyl)-5-chloro-2-methylphenyl]ethenyl]-2,2-difluoroethanamine
CID 156050758
N-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
CID 166519033
(5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one
CID 167247646
N-[[3-[2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]-1-pyrrolidin-2-ylmethanamine
CID 175805052
4-N-[(3-bromophenyl)methyl]-4-N-[(2-chloro-6-fluorophenyl)methyl]cyclohexane-1,4-diamine
CID 23850979
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 28104649
(1S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 28104651
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 28446759

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine (CID 106878302) is N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine is CCNC(c1cccc(Br)c1Cl)c1c(C)cc(F)cc1C.
What is the InChIKey of N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine?
The InChIKey is MCPFDURLFXGYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-4-21-17(13-6-5-7-14(18)16(13)19)15-10(2)8-12(20)9-11(15)3/h5-9,17,21H,4H2,1-3H3.
What are the key properties of N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine?
N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine has a molecular weight of 370.69 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 106878302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).