1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine

C15H11F3N2O2 — CID 89119970

IUPAC1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
SMILESO=[N+]([O-])c1ccc(N2CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)11-3-1-10(2-4-11)14-9-19(14)12-5-7-13(8-6-12)20(21)22/h1-8,14H,9H2
InChIKeyWLXCLGLKLDLRMZ-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.17
Rot. Bonds3

About 1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine

1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine (PubChem CID 89119970) has the molecular formula C15H11F3N2O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
PubChem CID89119970
Molecular FormulaC15H11F3N2O2
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Name1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
SMILESO=[N+]([O-])c1ccc(N2CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)11-3-1-10(2-4-11)14-9-19(14)12-5-7-13(8-6-12)20(21)22/h1-8,14H,9H2
InChIKeyWLXCLGLKLDLRMZ-UHFFFAOYSA-N
XLogP4.17
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745
2-naphthalen-2-yl-1-(4-nitrophenyl)aziridine
CID 24756097
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
(2S,3S)-3,5-dimethyl-1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyridin-4-one
CID 53375340
2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 97318167
2-(4-nitrophenyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydroindole-1-carboxylic acid
CID 155674381
3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-amine
CID 133180304
2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3568177
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
5-nitro-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine
CID 151997556
3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine
CID 151420436

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine?
The IUPAC name of 1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine (CID 89119970) is 1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine.
What is the SMILES notation for 1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine?
The canonical SMILES for 1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine is O=[N+]([O-])c1ccc(N2CC2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine?
The InChIKey is WLXCLGLKLDLRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2/c16-15(17,18)11-3-1-10(2-4-11)14-9-19(14)12-5-7-13(8-6-12)20(21)22/h1-8,14H,9H2.
What are the key properties of 1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine?
1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine has a molecular weight of 308.26 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine is sourced from PubChem (CID 89119970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).