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

C10H8F3N — CID 79560002

IUPAC3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile
SMILESCc1cccc(C(C#N)C(F)(F)F)c1
InChIInChI=1S/C10H8F3N/c1-7-3-2-4-8(5-7)9(6-14)10(11,12)13/h2-5,9H,1H3
InChIKeyCNPHYIACSYHXNX-UHFFFAOYSA-N
MW199.17 g/mol
LogP3.16
Rot. Bonds1

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

3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile (PubChem CID 79560002) has the molecular formula C10H8F3N and a molecular weight of 199.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile
PubChem CID79560002
Molecular FormulaC10H8F3N
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile
SMILESCc1cccc(C(C#N)C(F)(F)F)c1
InChIInChI=1S/C10H8F3N/c1-7-3-2-4-8(5-7)9(6-14)10(11,12)13/h2-5,9H,1H3
InChIKeyCNPHYIACSYHXNX-UHFFFAOYSA-N
XLogP3.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,3,3-trifluoro-2-(3-methoxyphenyl)propanenitrile
CID 79560176
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
3,3,3-trifluoro-1-(3-methylphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311689
2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile
CID 79559917
1-methyl-3-(2,2,2-trifluoro-1-isocyanatoethyl)benzene
CID 84783712
3,3,3-trifluoro-2-(3-methylphenyl)propan-1-amine
CID 79016159
(1S,3S)-3-amino-4,4,4-trifluoro-1-(3-methylphenyl)butan-1-ol
CID 171237190
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
3-(3-methylphenyl)pentanedinitrile
CID 20546281
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile (CID 79560002) is 3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile is Cc1cccc(C(C#N)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile?
The InChIKey is CNPHYIACSYHXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N/c1-7-3-2-4-8(5-7)9(6-14)10(11,12)13/h2-5,9H,1H3.
What are the key properties of 3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile?
3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile has a molecular weight of 199.17 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile is sourced from PubChem (CID 79560002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).