(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile

C11H10FNO — CID 94173994

IUPAC(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
SMILESC[C@H](CC#N)C(=O)c1cccc(F)c1
InChIInChI=1S/C11H10FNO/c1-8(5-6-13)11(14)9-3-2-4-10(12)7-9/h2-4,7-8H,5H2,1H3/t8-/m1/s1
InChIKeyWJPWNPFLUIHBNK-MRVPVSSYSA-N
MW191.21 g/mol
LogP2.56
Rot. Bonds3

About (3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile

(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile (PubChem CID 94173994) has the molecular formula C11H10FNO and a molecular weight of 191.21 g/mol. Its IUPAC name is (3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
PubChem CID94173994
Molecular FormulaC11H10FNO
Molecular Weight191.21 g/mol
Exact Mass191.07
IUPAC Name(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile
SMILESC[C@H](CC#N)C(=O)c1cccc(F)c1
InChIInChI=1S/C11H10FNO/c1-8(5-6-13)11(14)9-3-2-4-10(12)7-9/h2-4,7-8H,5H2,1H3/t8-/m1/s1
InChIKeyWJPWNPFLUIHBNK-MRVPVSSYSA-N
XLogP2.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-hydroxyphenyl)-3-methyl-4-oxobutanenitrile
CID 82038311
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
1-(3-fluorophenyl)-2-methyl-3-(methylamino)propan-1-one
CID 116586938
4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 81436582
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023
4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile
CID 66480613
1-(3-fluorophenyl)-2,2-dihydroxyethanone
CID 55282672
2-(ethylamino)-1-(3-fluorophenyl)propan-1-one
CID 91696120
2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]amino]acetic acid
CID 119350223
4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile
CID 54945510
3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid
CID 122111701
2-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 120580755

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile?
The IUPAC name of (3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile (CID 94173994) is (3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for (3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for (3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile is C[C@H](CC#N)C(=O)c1cccc(F)c1.
What is the InChIKey of (3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile?
The InChIKey is WJPWNPFLUIHBNK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10FNO/c1-8(5-6-13)11(14)9-3-2-4-10(12)7-9/h2-4,7-8H,5H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile?
(3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile has a molecular weight of 191.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3-fluorophenyl)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 94173994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).