N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine

C16H16BrClFN — CID 105397062

IUPACN-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(Br)c1)c1cc(F)ccc1Cl
InChIInChI=1S/C16H16BrClFN/c1-3-20-16(11-5-4-10(2)14(17)8-11)13-9-12(19)6-7-15(13)18/h4-9,16,20H,3H2,1-2H3
InChIKeySGCHKTJLDMPBIW-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.25
Rot. Bonds4

About N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine

N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine (PubChem CID 105397062) has the molecular formula C16H16BrClFN and a molecular weight of 356.67 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine
PubChem CID105397062
Molecular FormulaC16H16BrClFN
Molecular Weight356.67 g/mol
Exact Mass355.01
IUPAC NameN-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(Br)c1)c1cc(F)ccc1Cl
InChIInChI=1S/C16H16BrClFN/c1-3-20-16(11-5-4-10(2)14(17)8-11)13-9-12(19)6-7-15(13)18/h4-9,16,20H,3H2,1-2H3
InChIKeySGCHKTJLDMPBIW-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-bromo-5-fluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107562122
N-[(2-bromo-4-fluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107560861
N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105395392
N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 115851243
N-[(5-fluoro-2-methylphenyl)-(4-fluorophenyl)methyl]ethanamine
CID 62388086
N-[(3-chloro-4-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 115852524
1-(4-bromo-3-methylphenyl)-1-(2-chloro-5-fluorophenyl)-N-methylmethanamine
CID 105397275
(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methanol
CID 105397627
N-[(3-bromo-4-chlorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 115567471
N-[(3-bromo-4-methylphenyl)-phenylmethyl]ethanamine
CID 81471923
[(4-bromo-3-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]hydrazine
CID 105398038
N-[(2-bromo-5-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851922

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine (CID 105397062) is N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine is CCNC(c1ccc(C)c(Br)c1)c1cc(F)ccc1Cl.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine?
The InChIKey is SGCHKTJLDMPBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN/c1-3-20-16(11-5-4-10(2)14(17)8-11)13-9-12(19)6-7-15(13)18/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine?
N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine has a molecular weight of 356.67 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 105397062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).