4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one

C12H7F6NO2 — CID 12534593

IUPAC4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one
SMILESO=C1OC(C(F)(F)F)(C(F)(F)F)N=C1Cc1ccccc1
InChIInChI=1S/C12H7F6NO2/c13-11(14,15)10(12(16,17)18)19-8(9(20)21-10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyCQSZQHGHFFMXSX-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.05
Rot. Bonds2

About 4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one

4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one (PubChem CID 12534593) has the molecular formula C12H7F6NO2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one
PubChem CID12534593
Molecular FormulaC12H7F6NO2
Molecular Weight311.18 g/mol
Exact Mass311.04
IUPAC Name4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one
SMILESO=C1OC(C(F)(F)F)(C(F)(F)F)N=C1Cc1ccccc1
InChIInChI=1S/C12H7F6NO2/c13-11(14,15)10(12(16,17)18)19-8(9(20)21-10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyCQSZQHGHFFMXSX-UHFFFAOYSA-N
XLogP3.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5(2H)-Oxazolone, 4-phenyl-2-(trifluoromethyl)-
CID 2740931
5(2H)-Oxazolone, 4-(phenylmethyl)-
CID 562347
4-Phenyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one
CID 12534591
2-Methyl-4-benzyl-5-oxazolone
CID 86161812
5(2H)-Oxazolone, 4-(phenylmethyl)-2-(trifluoromethyl)-
CID 562349
5-Chloro-3-[(2-fluorophenyl)methyl]-6-methyl-1,4-oxazin-2-one
CID 58112579
Methyl 3-[4-(1,1-difluoroethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 91059450
Methyl 3-(2,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 91192865
Methyl 4,4-difluoro-2-(2-oxoethylimino)-5-phenylpentanoate
CID 91208524
ethyl (2Z)-3-(2,4-difluorophenyl)-2-hydroxyiminopropanoate
CID 135364894
Ethyl 3-(2,4-difluorophenyl)-2-hydroxyiminopropanoate
CID 142461561
4-(4-iodophenyl)-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
CID 149553457

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one?
The IUPAC name of 4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one (CID 12534593) is 4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one is O=C1OC(C(F)(F)F)(C(F)(F)F)N=C1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one?
The InChIKey is CQSZQHGHFFMXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F6NO2/c13-11(14,15)10(12(16,17)18)19-8(9(20)21-10)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one?
4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one has a molecular weight of 311.18 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2,2-bis(trifluoromethyl)-1,3-oxazol-5-one is sourced from PubChem (CID 12534593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).