3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one

C8H6F3NO2 — CID 83861371

IUPAC3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESO=C1CCCc2onc(C(F)(F)F)c21
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)7-6-4(13)2-1-3-5(6)14-12-7/h1-3H2
InChIKeyXDYOOLFLDOULIH-UHFFFAOYSA-N
MW205.13 g/mol
LogP2.21
Rot. Bonds

About 3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 83861371) has the molecular formula C8H6F3NO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is 3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID83861371
Molecular FormulaC8H6F3NO2
Molecular Weight205.13 g/mol
Exact Mass205.04
IUPAC Name3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESO=C1CCCc2onc(C(F)(F)F)c21
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)7-6-4(13)2-1-3-5(6)14-12-7/h1-3H2
InChIKeyXDYOOLFLDOULIH-UHFFFAOYSA-N
XLogP2.21
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-6,7-dihydro-1,2-benzisoxazol-4(5H)-one
CID 365021
3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime
CID 5407249
6,6-Dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 749816
3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one
CID 939993
3-Methyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 304261
3-(Chloromethyl)-5,5-difluoro-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 164659273
6,6-Dimethyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d]isoxazole-4,5-dione
CID 171919129
4,5,6,7-Tetrahydro-indoxazen-4-one, 3-undecyl-6-[fluoro-dimethylsilyl]-
CID 611728
5-[(4,4-Difluorocyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 175584230
3-Undecyl-6,7-dihydro-1,2-benzisoxazol-4(5H)-one
CID 365019
3-Methyl-4,5,6,7-tetrahydro-2,1-benzoxazole
CID 9989327
3,6,6-Trimethyl-6,7-dihydrobenzo[2,1-d]isoxazole-4,5-dione
CID 4198700

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 83861371) is 3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one is O=C1CCCc2onc(C(F)(F)F)c21.
What is the InChIKey of 3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is XDYOOLFLDOULIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-8(10,11)7-6-4(13)2-1-3-5(6)14-12-7/h1-3H2.
What are the key properties of 3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 205.13 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 83861371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).