N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine

C16H15BrClF2N — CID 107515618

IUPACN-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(F)c1F)c1cccc(Br)c1Cl
InChIInChI=1S/C16H15BrClF2N/c1-3-21-16(10-5-4-6-12(17)13(10)18)11-8-7-9(2)14(19)15(11)20/h4-8,16,21H,3H2,1-2H3
InChIKeyYZEYSQQKSLFWAL-UHFFFAOYSA-N
MW374.66 g/mol
LogP5.39
Rot. Bonds4

About N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine

N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine (PubChem CID 107515618) has the molecular formula C16H15BrClF2N and a molecular weight of 374.66 g/mol. Its IUPAC name is N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine
PubChem CID107515618
Molecular FormulaC16H15BrClF2N
Molecular Weight374.66 g/mol
Exact Mass373.00
IUPAC NameN-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(F)c1F)c1cccc(Br)c1Cl
InChIInChI=1S/C16H15BrClF2N/c1-3-21-16(10-5-4-6-12(17)13(10)18)11-8-7-9(2)14(19)15(11)20/h4-8,16,21H,3H2,1-2H3
InChIKeyYZEYSQQKSLFWAL-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine (CID 107515618) is N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine is CCNC(c1ccc(C)c(F)c1F)c1cccc(Br)c1Cl.
What is the InChIKey of N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine?
The InChIKey is YZEYSQQKSLFWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF2N/c1-3-21-16(10-5-4-6-12(17)13(10)18)11-8-7-9(2)14(19)15(11)20/h4-8,16,21H,3H2,1-2H3.
What are the key properties of N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine?
N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine has a molecular weight of 374.66 g/mol, XLogP of 5.39, 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)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 107515618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).