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

C16H15BrCl2FN — CID 106861169

IUPACN-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)cc1F)c1ccc(C)cc1Cl
InChIInChI=1S/C16H15BrCl2FN/c1-3-21-16(10-5-4-9(2)6-13(10)18)11-7-14(19)12(17)8-15(11)20/h4-8,16,21H,3H2,1-2H3
InChIKeyQEFKQUGECNNUAC-UHFFFAOYSA-N
MW391.11 g/mol
LogP5.90
Rot. Bonds4

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

N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine (PubChem CID 106861169) has the molecular formula C16H15BrCl2FN and a molecular weight of 391.11 g/mol. Its IUPAC name is N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
PubChem CID106861169
Molecular FormulaC16H15BrCl2FN
Molecular Weight391.11 g/mol
Exact Mass388.97
IUPAC NameN-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)cc1F)c1ccc(C)cc1Cl
InChIInChI=1S/C16H15BrCl2FN/c1-3-21-16(10-5-4-9(2)6-13(10)18)11-7-14(19)12(17)8-15(11)20/h4-8,16,21H,3H2,1-2H3
InChIKeyQEFKQUGECNNUAC-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_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]ethanamine
CID 105399047
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106859024
N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476402
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 105399020
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105398951
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 105399065
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 105398960
N-[(4-bromo-2-chlorophenyl)-(2,4-dimethylphenyl)methyl]ethanamine
CID 43805274
N-[(2-bromo-4-methylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 115852716
N-[(4-bromo-5-chloro-2-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105399003
N-[(4-bromo-2-chlorophenyl)-(2,4-difluorophenyl)methyl]ethanamine
CID 43805280
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 105398729

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine (CID 106861169) is N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine is CCNC(c1cc(Cl)c(Br)cc1F)c1ccc(C)cc1Cl.
What is the InChIKey of N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine?
The InChIKey is QEFKQUGECNNUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2FN/c1-3-21-16(10-5-4-9(2)6-13(10)18)11-7-14(19)12(17)8-15(11)20/h4-8,16,21H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine?
N-[(4-bromo-5-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-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 106861169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).