4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid

C17H11F3N2O2 — CID 140695807

IUPAC4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C=Cc2ccccc2)c(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)16(21-22-16)14-10-13(15(23)24)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-10H,(H,23,24)
InChIKeyFSFLMTCDPJIMDS-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.74
Rot. Bonds4

About 4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid

4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid (PubChem CID 140695807) has the molecular formula C17H11F3N2O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid
PubChem CID140695807
Molecular FormulaC17H11F3N2O2
Molecular Weight332.28 g/mol
Exact Mass332.08
IUPAC Name4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C=Cc2ccccc2)c(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C17H11F3N2O2/c18-17(19,20)16(21-22-16)14-10-13(15(23)24)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-10H,(H,23,24)
InChIKeyFSFLMTCDPJIMDS-UHFFFAOYSA-N
XLogP4.74
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid?
The IUPAC name of 4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid (CID 140695807) is 4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid.
What is the SMILES notation for 4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid?
The canonical SMILES for 4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid is O=C(O)c1ccc(C=Cc2ccccc2)c(C2(C(F)(F)F)N=N2)c1.
What is the InChIKey of 4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid?
The InChIKey is FSFLMTCDPJIMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2/c18-17(19,20)16(21-22-16)14-10-13(15(23)24)9-8-12(14)7-6-11-4-2-1-3-5-11/h1-10H,(H,23,24).
What are the key properties of 4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid?
4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid has a molecular weight of 332.28 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid is sourced from PubChem (CID 140695807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).