4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile

C14H8F3NOS — CID 19934627

IUPAC4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile
SMILESN#CC(C(=O)C(F)(F)F)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C14H8F3NOS/c15-14(16,17)13(19)11(7-18)12-6-10(8-20-12)9-4-2-1-3-5-9/h1-6,8,11H
InChIKeyHNYMFOKYPACDKE-UHFFFAOYSA-N
MW295.29 g/mol
LogP4.15
Rot. Bonds3

About 4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile

4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile (PubChem CID 19934627) has the molecular formula C14H8F3NOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile
PubChem CID19934627
Molecular FormulaC14H8F3NOS
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile
SMILESN#CC(C(=O)C(F)(F)F)c1cc(-c2ccccc2)cs1
InChIInChI=1S/C14H8F3NOS/c15-14(16,17)13(19)11(7-18)12-6-10(8-20-12)9-4-2-1-3-5-9/h1-6,8,11H
InChIKeyHNYMFOKYPACDKE-UHFFFAOYSA-N
XLogP4.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
(2R)-2-(4-bromophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 86314935
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 66875056
2-cyano-2-(4-phenylphenyl)acetamide
CID 22361186
4,4,4-trifluoro-3-oxo-2-(2,3,5-trichlorophenyl)butanenitrile
CID 19705109
5-fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile
CID 91417540
3-(methylamino)-1-(4-phenylthiophen-2-yl)propane-1,2-diol
CID 171859280
4-phenyl-2-[3-(4-phenylthiophen-2-yl)phenyl]thiophene
CID 118927379
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid
CID 54960058
(Z)-2-(3,4-difluorobenzoyl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
CID 95041770

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile?
The IUPAC name of 4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile (CID 19934627) is 4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile is N#CC(C(=O)C(F)(F)F)c1cc(-c2ccccc2)cs1.
What is the InChIKey of 4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile?
The InChIKey is HNYMFOKYPACDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NOS/c15-14(16,17)13(19)11(7-18)12-6-10(8-20-12)9-4-2-1-3-5-9/h1-6,8,11H.
What are the key properties of 4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile?
4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile has a molecular weight of 295.29 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-oxo-2-(4-phenylthiophen-2-yl)butanenitrile is sourced from PubChem (CID 19934627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).