[3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate

C10H7F3N2O2 — CID 15275473

IUPAC[3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate
SMILESCC(=O)OC1(c2ccc(C(F)(F)F)cc2)N=N1
InChIInChI=1S/C10H7F3N2O2/c1-6(16)17-10(14-15-10)8-4-2-7(3-5-8)9(11,12)13/h2-5H,1H3
InChIKeyCWTRTCWASGIGGG-UHFFFAOYSA-N
MW244.17 g/mol
LogP2.84
Rot. Bonds2

About [3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate

[3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate (PubChem CID 15275473) has the molecular formula C10H7F3N2O2 and a molecular weight of 244.17 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate
PubChem CID15275473
Molecular FormulaC10H7F3N2O2
Molecular Weight244.17 g/mol
Exact Mass244.05
IUPAC Name[3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate
SMILESCC(=O)OC1(c2ccc(C(F)(F)F)cc2)N=N1
InChIInChI=1S/C10H7F3N2O2/c1-6(16)17-10(14-15-10)8-4-2-7(3-5-8)9(11,12)13/h2-5H,1H3
InChIKeyCWTRTCWASGIGGG-UHFFFAOYSA-N
XLogP2.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate (CID 15275473) is [3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate is CC(=O)OC1(c2ccc(C(F)(F)F)cc2)N=N1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate?
The InChIKey is CWTRTCWASGIGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2/c1-6(16)17-10(14-15-10)8-4-2-7(3-5-8)9(11,12)13/h2-5H,1H3.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate?
[3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate has a molecular weight of 244.17 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]diazirin-3-yl] acetate is sourced from PubChem (CID 15275473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).