3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile

C16H16F3NO — CID 79867211

IUPAC3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C16H16F3NO/c1-14(2)7-8-15(10-20,13(14)21)9-11-3-5-12(6-4-11)16(17,18)19/h3-6H,7-9H2,1-2H3
InChIKeyLRPCTQTVMLXKBS-UHFFFAOYSA-N
MW295.30 g/mol
LogP4.15
Rot. Bonds2

About 3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile

3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile (PubChem CID 79867211) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile
PubChem CID79867211
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C16H16F3NO/c1-14(2)7-8-15(10-20,13(14)21)9-11-3-5-12(6-4-11)16(17,18)19/h3-6H,7-9H2,1-2H3
InChIKeyLRPCTQTVMLXKBS-UHFFFAOYSA-N
XLogP4.15
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine
CID 157419162
1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 103051034
5-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 104687321
N-(1-cyanocyclopentyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 60704808
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 115058979
4-[[(2R)-5-oxo-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]methyl]benzonitrile
CID 166443535
4-[[4-(trifluoromethyl)phenyl]methyl]oxane-4-carboxylic acid
CID 62906139
2-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]cyclooctan-1-one
CID 86210946
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 62620107
N-(1-cyanocycloheptyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 30667289
N-methyl-1-[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopropyl]ethanamine
CID 106797601
[1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentyl]methanamine
CID 62725893

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile (CID 79867211) is 3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile is CC1(C)CCC(C#N)(Cc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile?
The InChIKey is LRPCTQTVMLXKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-14(2)7-8-15(10-20,13(14)21)9-11-3-5-12(6-4-11)16(17,18)19/h3-6H,7-9H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile?
3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile has a molecular weight of 295.30 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79867211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).