1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone

C10H7F3N2O — CID 70832657

IUPAC1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C10H7F3N2O/c1-6(16)7-2-4-8(5-3-7)9(14-15-9)10(11,12)13/h2-5H,1H3
InChIKeyCYJMBCIRKFTBLI-UHFFFAOYSA-N
MW228.17 g/mol
LogP3.07
Rot. Bonds2

About 1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone

1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone (PubChem CID 70832657) has the molecular formula C10H7F3N2O and a molecular weight of 228.17 g/mol. Its IUPAC name is 1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone
PubChem CID70832657
Molecular FormulaC10H7F3N2O
Molecular Weight228.17 g/mol
Exact Mass228.05
IUPAC Name1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C10H7F3N2O/c1-6(16)7-2-4-8(5-3-7)9(14-15-9)10(11,12)13/h2-5H,1H3
InChIKeyCYJMBCIRKFTBLI-UHFFFAOYSA-N
XLogP3.07
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzaldehyde
CID 11333359
4-(Nonadecafluorononyl)benzoyl azide
CID 71329747
3-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzaldehyde
CID 125489589
Ethyl 3-oxo-3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoate
CID 177645178
4-(3,3,3-Trifluoroprop-1-en-2-yl)benzamide
CID 22727593
4-(Trifluoromethyl)benzoyl azide
CID 43307150
Benzoyl azide, 4-methyl-
CID 3673429
2-Azido-1-(4-methylphenyl)ethanone
CID 11008439
4-[3-(Trifluoromethyl)-3H-diazirine-3-yl]benzenepropanal
CID 23658814
1-(4-(1-Aminoethyl)phenyl)-2,2,2-trifluoroethan-1-one
CID 45081129
N-(tert-butyliminomethylidene)-4-(trifluoromethyl)benzamide
CID 134863137
Phenyl-(3-phenyl-3-diazirinyl)methanone
CID 12462357

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone (CID 70832657) is 1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone is CC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone?
The InChIKey is CYJMBCIRKFTBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O/c1-6(16)7-2-4-8(5-3-7)9(14-15-9)10(11,12)13/h2-5H,1H3.
What are the key properties of 1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone?
1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone has a molecular weight of 228.17 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethanone is sourced from PubChem (CID 70832657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).