2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile

C12H10F3N — CID 122229235

IUPAC2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile
SMILESC=CC(C)(C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N/c1-3-11(2,8-16)9-4-6-10(7-5-9)12(13,14)15/h3-7H,1H2,2H3
InChIKeyGBBUKVNJTAXMTI-UHFFFAOYSA-N
MW225.21 g/mol
LogP3.67
Rot. Bonds2

About 2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile

2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile (PubChem CID 122229235) has the molecular formula C12H10F3N and a molecular weight of 225.21 g/mol. Its IUPAC name is 2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile
PubChem CID122229235
Molecular FormulaC12H10F3N
Molecular Weight225.21 g/mol
Exact Mass225.08
IUPAC Name2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile
SMILESC=CC(C)(C#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3N/c1-3-11(2,8-16)9-4-6-10(7-5-9)12(13,14)15/h3-7H,1H2,2H3
InChIKeyGBBUKVNJTAXMTI-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile?
The IUPAC name of 2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile (CID 122229235) is 2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile.
What is the SMILES notation for 2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile?
The canonical SMILES for 2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile is C=CC(C)(C#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile?
The InChIKey is GBBUKVNJTAXMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N/c1-3-11(2,8-16)9-4-6-10(7-5-9)12(13,14)15/h3-7H,1H2,2H3.
What are the key properties of 2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile?
2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile has a molecular weight of 225.21 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(trifluoromethyl)phenyl]but-3-enenitrile is sourced from PubChem (CID 122229235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).