N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline

C15H14BrF3N2 — CID 115511995

IUPACN-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(C(F)(F)F)cc1Br)c1ccccc1N
InChIInChI=1S/C15H14BrF3N2/c1-9(11-4-2-3-5-13(11)20)21-14-7-6-10(8-12(14)16)15(17,18)19/h2-9,21H,20H2,1H3
InChIKeyFHZQEFOQSILFSI-UHFFFAOYSA-N
MW359.19 g/mol
LogP5.22
Rot. Bonds3

About N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline

N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline (PubChem CID 115511995) has the molecular formula C15H14BrF3N2 and a molecular weight of 359.19 g/mol. Its IUPAC name is N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline
PubChem CID115511995
Molecular FormulaC15H14BrF3N2
Molecular Weight359.19 g/mol
Exact Mass358.03
IUPAC NameN-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline
SMILESCC(Nc1ccc(C(F)(F)F)cc1Br)c1ccccc1N
InChIInChI=1S/C15H14BrF3N2/c1-9(11-4-2-3-5-13(11)20)21-14-7-6-10(8-12(14)16)15(17,18)19/h2-9,21H,20H2,1H3
InChIKeyFHZQEFOQSILFSI-UHFFFAOYSA-N
XLogP5.22
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.19
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511592
2-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(trifluoromethyl)aniline
CID 115511628
N-[1-(2-aminophenyl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 60869456
2-N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylpentane-1,2-diamine
CID 115511911
2-bromo-N-[1-(2-bromophenyl)ethyl]-4-fluoroaniline
CID 43119409
2-bromo-N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 115512308
2-N-[2-bromo-4-(trifluoromethyl)phenyl]butane-1,2-diamine
CID 115511929
2-[2-bromo-4-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 115511777
2-bromo-4-fluoro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43119400
2-[1-(2-aminophenyl)ethylamino]-6-bromobenzamide
CID 114887503
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline (CID 115511995) is N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline is CC(Nc1ccc(C(F)(F)F)cc1Br)c1ccccc1N.
What is the InChIKey of N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline?
The InChIKey is FHZQEFOQSILFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2/c1-9(11-4-2-3-5-13(11)20)21-14-7-6-10(8-12(14)16)15(17,18)19/h2-9,21H,20H2,1H3.
What are the key properties of N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline?
N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline has a molecular weight of 359.19 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-aminophenyl)ethyl]-2-bromo-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).