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

C15H12BrClF3N — CID 115855252

IUPACN-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)c1cccc(Br)c1Cl
InChIInChI=1S/C15H12BrClF3N/c1-2-21-15(8-4-3-5-10(16)12(8)17)9-6-7-11(18)14(20)13(9)19/h3-7,15,21H,2H2,1H3
InChIKeyCYHORVOTYLYMAV-UHFFFAOYSA-N
MW378.62 g/mol
LogP5.22
Rot. Bonds4

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

N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine (PubChem CID 115855252) has the molecular formula C15H12BrClF3N and a molecular weight of 378.62 g/mol. Its IUPAC name is N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
PubChem CID115855252
Molecular FormulaC15H12BrClF3N
Molecular Weight378.62 g/mol
Exact Mass376.98
IUPAC NameN-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)c1cccc(Br)c1Cl
InChIInChI=1S/C15H12BrClF3N/c1-2-21-15(8-4-3-5-10(16)12(8)17)9-6-7-11(18)14(20)13(9)19/h3-7,15,21H,2H2,1H3
InChIKeyCYHORVOTYLYMAV-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
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-[(3-bromo-2-fluorophenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 106647833
N-[(2-bromo-5-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115855214
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
CID 106763059
N-[(2,6-dichlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 115855132
N-[(2-chloro-4-fluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 62944886
N-[(2-chloro-3-fluorophenyl)-(2-fluorophenyl)methyl]ethanamine
CID 115827914
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methylsulfanylphenyl)methyl]ethanamine
CID 106764378
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 106763062
N-[(3-chloro-2-fluorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 64712464
N-[(2-chlorofuran-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 106692004
N-[(3-bromo-2-fluorophenyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 106645960
N-[(2-chloro-3-fluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 115801146

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine (CID 115855252) is N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine is CCNC(c1ccc(F)c(F)c1F)c1cccc(Br)c1Cl.
What is the InChIKey of N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The InChIKey is CYHORVOTYLYMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF3N/c1-2-21-15(8-4-3-5-10(16)12(8)17)9-6-7-11(18)14(20)13(9)19/h3-7,15,21H,2H2,1H3.
What are the key properties of N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
N-[(3-bromo-2-chlorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine has a molecular weight of 378.62 g/mol, XLogP of 5.22, 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)-(2,3,4-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 115855252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).