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

C17H18BrClFN — CID 106883673

IUPACN-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1Cl)c1c(C)cc(C)cc1F
InChIInChI=1S/C17H18BrClFN/c1-4-21-17(12-6-5-7-13(18)16(12)19)15-11(3)8-10(2)9-14(15)20/h5-9,17,21H,4H2,1-3H3
InChIKeyKWDCQONFSLECGO-UHFFFAOYSA-N
MW370.69 g/mol
LogP5.56
Rot. Bonds4

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

N-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine (PubChem CID 106883673) has the molecular formula C17H18BrClFN and a molecular weight of 370.69 g/mol. Its IUPAC name is N-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
PubChem CID106883673
Molecular FormulaC17H18BrClFN
Molecular Weight370.69 g/mol
Exact Mass369.03
IUPAC NameN-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(Br)c1Cl)c1c(C)cc(C)cc1F
InChIInChI=1S/C17H18BrClFN/c1-4-21-17(12-6-5-7-13(18)16(12)19)15-11(3)8-10(2)9-14(15)20/h5-9,17,21H,4H2,1-3H3
InChIKeyKWDCQONFSLECGO-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-[[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
(1R)-N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28645128
(1S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28645130
(1R)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28645431
(1S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28645433
(1R)-N-[(5-bromo-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 28649069
(1S)-N-[(5-bromo-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 28649071

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine (CID 106883673) is N-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine is CCNC(c1cccc(Br)c1Cl)c1c(C)cc(C)cc1F.
What is the InChIKey of N-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine?
The InChIKey is KWDCQONFSLECGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClFN/c1-4-21-17(12-6-5-7-13(18)16(12)19)15-11(3)8-10(2)9-14(15)20/h5-9,17,21H,4H2,1-3H3.
What are the key properties of N-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine?
N-[(3-bromo-2-chlorophenyl)-(2-fluoro-4,6-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)-(2-fluoro-4,6-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 106883673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).