3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

C15H15F4NO3S — CID 175951864

IUPAC3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)CC=Cc2ccc(F)c(C(F)(F)F)c2)=NO1
InChIInChI=1S/C15H15F4NO3S/c1-14(2)9-13(20-23-14)24(21,22)7-3-4-10-5-6-12(16)11(8-10)15(17,18)19/h3-6,8H,7,9H2,1-2H3
InChIKeyKVGOVNGDTJDGLQ-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.78
Rot. Bonds3

About 3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 175951864) has the molecular formula C15H15F4NO3S and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID175951864
Molecular FormulaC15H15F4NO3S
Molecular Weight365.35 g/mol
Exact Mass365.07
IUPAC Name3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(S(=O)(=O)CC=Cc2ccc(F)c(C(F)(F)F)c2)=NO1
InChIInChI=1S/C15H15F4NO3S/c1-14(2)9-13(20-23-14)24(21,22)7-3-4-10-5-6-12(16)11(8-10)15(17,18)19/h3-6,8H,7,9H2,1-2H3
InChIKeyKVGOVNGDTJDGLQ-UHFFFAOYSA-N
XLogP3.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 175951864) is 3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(S(=O)(=O)CC=Cc2ccc(F)c(C(F)(F)F)c2)=NO1.
What is the InChIKey of 3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is KVGOVNGDTJDGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO3S/c1-14(2)9-13(20-23-14)24(21,22)7-3-4-10-5-6-12(16)11(8-10)15(17,18)19/h3-6,8H,7,9H2,1-2H3.
What are the key properties of 3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 365.35 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 175951864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).