1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone

C9H4F3NO2 — CID 116836453

IUPAC1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1ccc2ncoc2c1)C(F)(F)F
InChIInChI=1S/C9H4F3NO2/c10-9(11,12)8(14)5-1-2-6-7(3-5)15-4-13-6/h1-4H
InChIKeySGSPDGHIYPPAEG-UHFFFAOYSA-N
MW215.13 g/mol
LogP2.57
Rot. Bonds1

About 1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone

1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone (PubChem CID 116836453) has the molecular formula C9H4F3NO2 and a molecular weight of 215.13 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone
PubChem CID116836453
Molecular FormulaC9H4F3NO2
Molecular Weight215.13 g/mol
Exact Mass215.02
IUPAC Name1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1ccc2ncoc2c1)C(F)(F)F
InChIInChI=1S/C9H4F3NO2/c10-9(11,12)8(14)5-1-2-6-7(3-5)15-4-13-6/h1-4H
InChIKeySGSPDGHIYPPAEG-UHFFFAOYSA-N
XLogP2.57
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzoxazole
CID 9228
2-(1,3-Benzoxazol-5-yl)acetic acid
CID 1473107
2-Methyl-1,3-benzoxazole-6-carboxylic acid
CID 18475689
2-Methyl-6-phenylbenzoxazole
CID 653180
5-Methylbenzoxazole
CID 2724970
5-Fluorobenzoxazole
CID 19937167
N-[(3-fluorophenyl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 16029688
2-(2-fluorobenzyl)-N-methyl-N-(3-pyridinylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24791770
5-Fluoro-2-(3-methoxyphenyl)-1,3-benzoxazole
CID 25034556
N-allyl-2-cyclohexyl-N-prop-2-yn-1-yl-1,3-benzoxazole-6-carboxamide
CID 23724049
2-(2-Fluorobenzyl)-6-(1-pyrrolidinylcarbonyl)-1,3-benzoxazole
CID 24794016
2-(3-Methoxyphenyl)benzo[d]oxazole
CID 776989

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone (CID 116836453) is 1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone is O=C(c1ccc2ncoc2c1)C(F)(F)F.
What is the InChIKey of 1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone?
The InChIKey is SGSPDGHIYPPAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO2/c10-9(11,12)8(14)5-1-2-6-7(3-5)15-4-13-6/h1-4H.
What are the key properties of 1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone?
1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone has a molecular weight of 215.13 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-6-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 116836453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).