6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one

C9H4F3N3O2 — CID 10633971

IUPAC6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3(C(F)(F)F)N=N3)cc2o1
InChIInChI=1S/C9H4F3N3O2/c10-9(11,12)8(14-15-8)4-1-2-5-6(3-4)17-7(16)13-5/h1-3H,(H,13,16)
InChIKeyZXMCGLBBHWUZNR-UHFFFAOYSA-N
MW243.14 g/mol
LogP2.30
Rot. Bonds1

About 6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one

6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 10633971) has the molecular formula C9H4F3N3O2 and a molecular weight of 243.14 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one
PubChem CID10633971
Molecular FormulaC9H4F3N3O2
Molecular Weight243.14 g/mol
Exact Mass243.03
IUPAC Name6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3(C(F)(F)F)N=N3)cc2o1
InChIInChI=1S/C9H4F3N3O2/c10-9(11,12)8(14-15-8)4-1-2-5-6(3-4)17-7(16)13-5/h1-3H,(H,13,16)
InChIKeyZXMCGLBBHWUZNR-UHFFFAOYSA-N
XLogP2.30
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116875894
3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile
CID 116873199
5-[3-(trifluoromethyl)diazirin-3-yl]-1H-indazole
CID 137346968
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-(2-methylpiperazin-2-yl)-3H-1,3-benzoxazol-2-one
CID 116856333
6-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3H-1,3-benzoxazol-2-one
CID 61084407
6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
5,6-difluoro-3H-1,3-benzoxazol-2-one
CID 11535637
6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one
CID 172554036
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
CID 22730479
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-amino-3H-1,3-benzoxazol-2-one;chloroform
CID 161389670

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one (CID 10633971) is 6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C3(C(F)(F)F)N=N3)cc2o1.
What is the InChIKey of 6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ZXMCGLBBHWUZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O2/c10-9(11,12)8(14-15-8)4-1-2-5-6(3-4)17-7(16)13-5/h1-3H,(H,13,16).
What are the key properties of 6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one?
6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 243.14 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 10633971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).