3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile

C10H8F3NO — CID 79560176

IUPAC3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
SMILESCOc1cccc(C(C#N)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO/c1-15-8-4-2-3-7(5-8)9(6-14)10(11,12)13/h2-5,9H,1H3
InChIKeyMJHJHJZUZPZYMZ-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.86
Rot. Bonds2

About 3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile

3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile (PubChem CID 79560176) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
PubChem CID79560176
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
SMILESCOc1cccc(C(C#N)C(F)(F)F)c1
InChIInChI=1S/C10H8F3NO/c1-15-8-4-2-3-7(5-8)9(6-14)10(11,12)13/h2-5,9H,1H3
InChIKeyMJHJHJZUZPZYMZ-UHFFFAOYSA-N
XLogP2.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 10352196
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 61264033
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile
CID 54380272
3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
CID 82076986
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
4-amino-1,1,1-trifluoro-3-(3-methoxyphenyl)butan-2-ol
CID 65189932
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile
CID 79560097

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile (CID 79560176) is 3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile is COc1cccc(C(C#N)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile?
The InChIKey is MJHJHJZUZPZYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-15-8-4-2-3-7(5-8)9(6-14)10(11,12)13/h2-5,9H,1H3.
What are the key properties of 3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile?
3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile has a molecular weight of 215.17 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile is sourced from PubChem (CID 79560176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).