N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline

C15H12F3NO — CID 134961499

IUPACN-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline
SMILESFC(F)(F)[C@]1(c2cccc(Nc3ccccc3)c2)CO1
InChIInChI=1S/C15H12F3NO/c16-15(17,18)14(10-20-14)11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-9,19H,10H2/t14-/m1/s1
InChIKeyUVOJIYMSSLGZBP-CQSZACIVSA-N
MW279.26 g/mol
LogP4.22
Rot. Bonds3

About N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline

N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline (PubChem CID 134961499) has the molecular formula C15H12F3NO and a molecular weight of 279.26 g/mol. Its IUPAC name is N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline.

Molecular Properties

Compound NameN-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline
PubChem CID134961499
Molecular FormulaC15H12F3NO
Molecular Weight279.26 g/mol
Exact Mass279.09
IUPAC NameN-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline
SMILESFC(F)(F)[C@]1(c2cccc(Nc3ccccc3)c2)CO1
InChIInChI=1S/C15H12F3NO/c16-15(17,18)14(10-20-14)11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-9,19H,10H2/t14-/m1/s1
InChIKeyUVOJIYMSSLGZBP-CQSZACIVSA-N
XLogP4.22
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]phenyl]carbamate
CID 134961498
(2-Trifluoromethylphenyl)-6-(methoxymethyl)aniline
CID 138756992
5-(2,2-dimethylpropoxymethyl)-2-fluoro-N-phenylaniline
CID 13849242
N-[5-(2,2-dimethylpropoxymethyl)-2-fluorophenyl]-2,6-difluoroaniline
CID 13849265
5-(2,2-dimethylbutoxymethyl)-2-fluoro-N-phenylaniline
CID 14878998
5-[(2-ethyl-2-methylbutoxy)methyl]-2-fluoro-N-phenylaniline
CID 14879001
2-fluoro-N-phenyl-5-[[3,3,3-trifluoro-2-[4-(trifluoromethyl)phenyl]propoxy]methyl]aniline
CID 20036694
2-fluoro-N-phenyl-5-[[3,3,3-trifluoro-2-(4-fluorophenyl)propoxy]methyl]aniline
CID 20036704
2-fluoro-N-(4-fluorophenyl)-5-[(2-methoxy-2-methylpropoxy)methyl]aniline
CID 20202406
2,6-difluoro-N-[2-fluoro-5-(2,2,2-trichloroethoxymethyl)phenyl]aniline
CID 20202411
5-(2,2-dimethylpropoxymethyl)-N-(4-ethylphenyl)-2-fluoroaniline
CID 20202413
N-(2,4-difluorophenyl)-5-(2,2-dimethylpropoxymethyl)-2-fluoroaniline
CID 20202429

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline?
The IUPAC name of N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline (CID 134961499) is N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline.
What is the SMILES notation for N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline?
The canonical SMILES for N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline is FC(F)(F)[C@]1(c2cccc(Nc3ccccc3)c2)CO1.
What is the InChIKey of N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline?
The InChIKey is UVOJIYMSSLGZBP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12F3NO/c16-15(17,18)14(10-20-14)11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-9,19H,10H2/t14-/m1/s1.
What are the key properties of N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline?
N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline has a molecular weight of 279.26 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[(2S)-2-(trifluoromethyl)oxiran-2-yl]aniline is sourced from PubChem (CID 134961499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).