4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline

C16H12F3N3 — CID 118481885

IUPAC4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline
SMILESNc1ccc(C=C(c2ccccc2)C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C16H12F3N3/c17-16(18,19)15(21-22-15)14(12-4-2-1-3-5-12)10-11-6-8-13(20)9-7-11/h1-10H,20H2
InChIKeyXROULXRTLLXJIH-UHFFFAOYSA-N
MW303.29 g/mol
LogP4.53
Rot. Bonds3

About 4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline

4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline (PubChem CID 118481885) has the molecular formula C16H12F3N3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline.

Molecular Properties

Compound Name4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline
PubChem CID118481885
Molecular FormulaC16H12F3N3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline
SMILESNc1ccc(C=C(c2ccccc2)C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C16H12F3N3/c17-16(18,19)15(21-22-15)14(12-4-2-1-3-5-12)10-11-6-8-13(20)9-7-11/h1-10H,20H2
InChIKeyXROULXRTLLXJIH-UHFFFAOYSA-N
XLogP4.53
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline?
The IUPAC name of 4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline (CID 118481885) is 4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline.
What is the SMILES notation for 4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline?
The canonical SMILES for 4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline is Nc1ccc(C=C(c2ccccc2)C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline?
The InChIKey is XROULXRTLLXJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3/c17-16(18,19)15(21-22-15)14(12-4-2-1-3-5-12)10-11-6-8-13(20)9-7-11/h1-10H,20H2.
What are the key properties of 4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline?
4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline has a molecular weight of 303.29 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-phenyl-2-[3-(trifluoromethyl)diazirin-3-yl]ethenyl]aniline is sourced from PubChem (CID 118481885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).