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

C15H12BrClF3N — CID 83232933

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1ccc(CNCc2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C15H12BrClF3N/c16-13-7-11(3-6-14(13)17)9-21-8-10-1-4-12(5-2-10)15(18,19)20/h1-7,21H,8-9H2
InChIKeyQPSDDAWVQAZZBS-UHFFFAOYSA-N
MW378.62 g/mol
LogP5.41
Rot. Bonds4

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

N-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 83232933) has the molecular formula C15H12BrClF3N and a molecular weight of 378.62 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID83232933
Molecular FormulaC15H12BrClF3N
Molecular Weight378.62 g/mol
Exact Mass376.98
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1ccc(CNCc2ccc(Cl)c(Br)c2)cc1
InChIInChI=1S/C15H12BrClF3N/c16-13-7-11(3-6-14(13)17)9-21-8-10-1-4-12(5-2-10)15(18,19)20/h1-7,21H,8-9H2
InChIKeyQPSDDAWVQAZZBS-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (CID 83232933) is N-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is FC(F)(F)c1ccc(CNCc2ccc(Cl)c(Br)c2)cc1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is QPSDDAWVQAZZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF3N/c16-13-7-11(3-6-14(13)17)9-21-8-10-1-4-12(5-2-10)15(18,19)20/h1-7,21H,8-9H2.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
N-[(3-bromo-4-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 378.62 g/mol, XLogP of 5.41, 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-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 83232933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).