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

C16H15BrClF2N — CID 107476402

IUPACN-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1Cl)c1ccc(C)cc1Br
InChIInChI=1S/C16H15BrClF2N/c1-3-21-16(10-5-4-9(2)6-12(10)17)11-7-14(19)15(20)8-13(11)18/h4-8,16,21H,3H2,1-2H3
InChIKeyLPOSQLMCDZFJDS-UHFFFAOYSA-N
MW374.66 g/mol
LogP5.39
Rot. Bonds4

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

N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine (PubChem CID 107476402) has the molecular formula C16H15BrClF2N and a molecular weight of 374.66 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
PubChem CID107476402
Molecular FormulaC16H15BrClF2N
Molecular Weight374.66 g/mol
Exact Mass373.00
IUPAC NameN-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1Cl)c1ccc(C)cc1Br
InChIInChI=1S/C16H15BrClF2N/c1-3-21-16(10-5-4-9(2)6-12(10)17)11-7-14(19)15(20)8-13(11)18/h4-8,16,21H,3H2,1-2H3
InChIKeyLPOSQLMCDZFJDS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 107476394
N-[(2-bromo-4-methylphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 115852716
N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81110203
N-[(4-bromo-5-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861169
N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476519
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106859024
N-[(2-bromo-4-methylphenyl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851889
N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 107476507
N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961474
N-[(2-bromo-4-methylphenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 115796773
N-[(2-bromo-4-methoxyphenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 62514992
N-[(2,4-dibromophenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 107950513

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine (CID 107476402) is N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine is CCNC(c1cc(F)c(F)cc1Cl)c1ccc(C)cc1Br.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine?
The InChIKey is LPOSQLMCDZFJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF2N/c1-3-21-16(10-5-4-9(2)6-12(10)17)11-7-14(19)15(20)8-13(11)18/h4-8,16,21H,3H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine?
N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)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-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 107476402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).