N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine

C9H8BrClF3N — CID 60998234

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1ccc(Br)cc1Cl
InChIInChI=1S/C9H8BrClF3N/c10-7-2-1-6(8(11)3-7)4-15-5-9(12,13)14/h1-3,15H,4-5H2
InChIKeyAGYAWUPRXYWUPP-UHFFFAOYSA-N
MW302.52 g/mol
LogP3.75
Rot. Bonds3

About N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine

N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 60998234) has the molecular formula C9H8BrClF3N and a molecular weight of 302.52 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine
PubChem CID60998234
Molecular FormulaC9H8BrClF3N
Molecular Weight302.52 g/mol
Exact Mass300.95
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1ccc(Br)cc1Cl
InChIInChI=1S/C9H8BrClF3N/c10-7-2-1-6(8(11)3-7)4-15-5-9(12,13)14/h1-3,15H,4-5H2
InChIKeyAGYAWUPRXYWUPP-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

((4-Bromo-2-chlorophenyl)methyl)(methyl)amine
CID 22386925
(4-Bromo-2-chlorophenyl)methanamine
CID 25258775
[(5-Bromo-2-chlorophenyl)methyl](methyl)amine
CID 43378980
1-(4-Bromo-2-chlorophenyl)methanamine hydrochloride
CID 53407889
2-(4-Bromo-2-chlorophenyl)-2,2-difluoroethan-1-amine hydrochloride
CID 134690956
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylprop-2-yn-1-amine
CID 155549462
N-[(4-bromo-2-chlorophenyl)methyl]acetamide
CID 47444975
2-(4-Bromo-2-chlorophenyl)pyrrolidine hydrochloride
CID 134690691
[(4-Bromo-2-chlorophenyl)methyl](methyl)amine hydrochloride
CID 155822696
[(2-Bromo-4-chlorophenyl)methyl](methyl)amine hydrochloride
CID 165946160
N-(2,2,2-Trifluoroethyl)-4-bromobenzylamine
CID 24690777
N-[(2-Chlorophenyl)methyl]-2,2,2-trifluoroethanamine
CID 28370928

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine (CID 60998234) is N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCc1ccc(Br)cc1Cl.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is AGYAWUPRXYWUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF3N/c10-7-2-1-6(8(11)3-7)4-15-5-9(12,13)14/h1-3,15H,4-5H2.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine?
N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 302.52 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 60998234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).