(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile

C11H8F3NO2 — CID 86318932

IUPAC(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1cccc([C@H](C#N)C(=O)C(F)(F)F)c1
InChIInChI=1S/C11H8F3NO2/c1-17-8-4-2-3-7(5-8)9(6-15)10(16)11(12,13)14/h2-5,9H,1H3/t9-/m0/s1
InChIKeyINXIMSMWCSXXNW-VIFPVBQESA-N
MW243.18 g/mol
LogP2.43
Rot. Bonds3

About (2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile

(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile (PubChem CID 86318932) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is (2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
PubChem CID86318932
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1cccc([C@H](C#N)C(=O)C(F)(F)F)c1
InChIInChI=1S/C11H8F3NO2/c1-17-8-4-2-3-7(5-8)9(6-15)10(16)11(12,13)14/h2-5,9H,1H3/t9-/m0/s1
InChIKeyINXIMSMWCSXXNW-VIFPVBQESA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 61264033
3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
CID 79560176
ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
CID 66490672
2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
CID 82984266
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
3-(3-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 107955248
3-(5-bromo-2-fluorophenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61262742
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
3-(3-bromothiophen-2-yl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 55240688

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile?
The IUPAC name of (2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile (CID 86318932) is (2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile?
The canonical SMILES for (2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile is COc1cccc([C@H](C#N)C(=O)C(F)(F)F)c1.
What is the InChIKey of (2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile?
The InChIKey is INXIMSMWCSXXNW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-17-8-4-2-3-7(5-8)9(6-15)10(16)11(12,13)14/h2-5,9H,1H3/t9-/m0/s1.
What are the key properties of (2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile?
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile has a molecular weight of 243.18 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 86318932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).