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

C16H15BrCl2FN — CID 106859024

IUPACN-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)cc1Cl)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H15BrCl2FN/c1-3-21-16(10-5-4-9(2)8-13(10)18)11-6-7-12(17)14(19)15(11)20/h4-8,16,21H,3H2,1-2H3
InChIKeyPPFQMQXKAHUJPL-UHFFFAOYSA-N
MW391.11 g/mol
LogP5.90
Rot. Bonds4

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

N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine (PubChem CID 106859024) has the molecular formula C16H15BrCl2FN and a molecular weight of 391.11 g/mol. Its IUPAC name is N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
PubChem CID106859024
Molecular FormulaC16H15BrCl2FN
Molecular Weight391.11 g/mol
Exact Mass388.97
IUPAC NameN-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)cc1Cl)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H15BrCl2FN/c1-3-21-16(10-5-4-9(2)8-13(10)18)11-6-7-12(17)14(19)15(11)20/h4-8,16,21H,3H2,1-2H3
InChIKeyPPFQMQXKAHUJPL-UHFFFAOYSA-N
XLogP5.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.11
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]ethanamine
CID 106764876
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-bromophenyl)methyl]ethanamine
CID 106762270
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861169
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 106763062
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-chloro-3-methylphenyl)methyl]ethanamine
CID 106764878
N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476402
N-[(4-bromo-3-chloro-2-fluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 106762298
N-[(4-bromo-2-chlorophenyl)-(2,4-dimethylphenyl)methyl]ethanamine
CID 43805274
N-[(4-bromo-3-chloro-2-fluorophenyl)-(3,5-dimethyl-2-pyridinyl)methyl]ethanamine
CID 106762929
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 106764378
N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81110203
[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methyl]hydrazine
CID 106765528

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine (CID 106859024) is N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine is CCNC(c1ccc(C)cc1Cl)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine?
The InChIKey is PPFQMQXKAHUJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2FN/c1-3-21-16(10-5-4-9(2)8-13(10)18)11-6-7-12(17)14(19)15(11)20/h4-8,16,21H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine?
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine has a molecular weight of 391.11 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 106859024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).