1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one

C12H7F5N2O2 — CID 63346960

IUPAC1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(-c2cccc(C(F)(F)F)c2)no1)C(F)F
InChIInChI=1S/C12H7F5N2O2/c13-10(14)8(20)5-9-18-11(19-21-9)6-2-1-3-7(4-6)12(15,16)17/h1-4,10H,5H2
InChIKeyPFFLVKVZZWBIMF-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.13
Rot. Bonds4

About 1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one

1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63346960) has the molecular formula C12H7F5N2O2 and a molecular weight of 306.19 g/mol. Its IUPAC name is 1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63346960
Molecular FormulaC12H7F5N2O2
Molecular Weight306.19 g/mol
Exact Mass306.04
IUPAC Name1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(-c2cccc(C(F)(F)F)c2)no1)C(F)F
InChIInChI=1S/C12H7F5N2O2/c13-10(14)8(20)5-9-18-11(19-21-9)6-2-1-3-7(4-6)12(15,16)17/h1-4,10H,5H2
InChIKeyPFFLVKVZZWBIMF-UHFFFAOYSA-N
XLogP3.13
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
1,1-difluoro-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 55203346
5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18136131
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
N-benzhydryl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756426
N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]furan-2-carboxamide
CID 83278485
N-[(1R)-1-phenylethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100755550
2-fluoro-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 55897568
N-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 24595481
N,N-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 46407078
N-(2,5-dichlorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100755858
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55486110

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one (CID 63346960) is 1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one is O=C(Cc1nc(-c2cccc(C(F)(F)F)c2)no1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is PFFLVKVZZWBIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N2O2/c13-10(14)8(20)5-9-18-11(19-21-9)6-2-1-3-7(4-6)12(15,16)17/h1-4,10H,5H2.
What are the key properties of 1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 306.19 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 63346960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).