4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile

C11H8F3NO — CID 175527432

IUPAC4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile
SMILESN#Cc1ccc(CC(F)C(=O)C(F)F)cc1
InChIInChI=1S/C11H8F3NO/c12-9(10(16)11(13)14)5-7-1-3-8(6-15)4-2-7/h1-4,9,11H,5H2
InChIKeyZEDMSFLYVVWGNT-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.27
Rot. Bonds4

About 4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile

4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile (PubChem CID 175527432) has the molecular formula C11H8F3NO and a molecular weight of 227.19 g/mol. Its IUPAC name is 4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile.

Molecular Properties

Compound Name4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile
PubChem CID175527432
Molecular FormulaC11H8F3NO
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile
SMILESN#Cc1ccc(CC(F)C(=O)C(F)F)cc1
InChIInChI=1S/C11H8F3NO/c12-9(10(16)11(13)14)5-7-1-3-8(6-15)4-2-7/h1-4,9,11H,5H2
InChIKeyZEDMSFLYVVWGNT-UHFFFAOYSA-N
XLogP2.27
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 66671297
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(3R)-3-azaniumyl-4-(4-cyanophenyl)butanoate
CID 7009833
(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid
CID 21338609
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
2-(4-cyanophenyl)-N-ethyl-N-(2-ethylbutyl)acetamide
CID 62403845
[(2R)-1-amino-3-(4-cyanophenyl)propan-2-yl]carbamic acid
CID 129188135
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
4-(2-oxobut-3-enyl)benzonitrile
CID 142778035
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
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3-(4-cyanophenyl)-2-ethoxypropanamide
CID 90836418

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile?
The IUPAC name of 4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile (CID 175527432) is 4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile.
What is the SMILES notation for 4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile?
The canonical SMILES for 4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile is N#Cc1ccc(CC(F)C(=O)C(F)F)cc1.
What is the InChIKey of 4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile?
The InChIKey is ZEDMSFLYVVWGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c12-9(10(16)11(13)14)5-7-1-3-8(6-15)4-2-7/h1-4,9,11H,5H2.
What are the key properties of 4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile?
4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile has a molecular weight of 227.19 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,4-trifluoro-3-oxobutyl)benzonitrile is sourced from PubChem (CID 175527432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).