1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine

C15H12BrClF3N — CID 107538975

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(Cl)c1F)c1ccc(F)c(F)c1Br
InChIInChI=1S/C15H12BrClF3N/c1-21-12(7-8-3-2-4-10(17)14(8)19)9-5-6-11(18)15(20)13(9)16/h2-6,12,21H,7H2,1H3
InChIKeyITCJUFSSNRCCJY-UHFFFAOYSA-N
MW378.62 g/mol
LogP5.02
Rot. Bonds4

About 1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine

1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine (PubChem CID 107538975) has the molecular formula C15H12BrClF3N and a molecular weight of 378.62 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
PubChem CID107538975
Molecular FormulaC15H12BrClF3N
Molecular Weight378.62 g/mol
Exact Mass376.98
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(Cl)c1F)c1ccc(F)c(F)c1Br
InChIInChI=1S/C15H12BrClF3N/c1-21-12(7-8-3-2-4-10(17)14(8)19)9-5-6-11(18)15(20)13(9)16/h2-6,12,21H,7H2,1H3
InChIKeyITCJUFSSNRCCJY-UHFFFAOYSA-N
XLogP5.02
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 ≤ 55.02
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

1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
CID 107539162
1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-2-fluorophenyl)-N-methylethanamine
CID 107539105
2-(4-bromo-2-chlorophenyl)-1-(2-bromo-3,4-difluorophenyl)-N-methylethanamine
CID 107538920
2-(3-chloro-2-fluorophenyl)-1-(2-iodophenyl)-N-methylethanamine
CID 102866450
1-(3-bromo-4-fluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 102857903
2-(3-chloro-2-fluorophenyl)-1-(2-chloro-4-methylphenyl)-N-methylethanamine
CID 106858929
2-(3-chloro-2-fluorophenyl)-1-(2,6-dimethyl-3-pyridinyl)-N-methylethanamine
CID 102866361
1-(2-bromo-3-fluorophenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 105032328
1-(2-bromo-3,4-difluorophenyl)-2-(3-bromophenyl)-N-methylethanamine
CID 107539107
1-(2-bromo-5-methoxyphenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 102867365
1-(2-bromo-3-methylphenyl)-2-(2-chloro-3-fluorophenyl)-N-methylethanamine
CID 107985356
1-(5-bromothiophen-2-yl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 102857587

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine (CID 107538975) is 1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine is CNC(Cc1cccc(Cl)c1F)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine?
The InChIKey is ITCJUFSSNRCCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF3N/c1-21-12(7-8-3-2-4-10(17)14(8)19)9-5-6-11(18)15(20)13(9)16/h2-6,12,21H,7H2,1H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine?
1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine has a molecular weight of 378.62 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 107538975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).