2-butanimidoyl-4-(trifluoromethyl)benzonitrile

C12H11F3N2 — CID 174571691

IUPAC2-butanimidoyl-4-(trifluoromethyl)benzonitrile
SMILES[H]/N=C(\CCC)c1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C12H11F3N2/c1-2-3-11(17)10-6-9(12(13,14)15)5-4-8(10)7-16/h4-6,17H,2-3H2,1H3/b17-11+
InChIKeyABHQDRNIUSZVCD-GZTJUZNOSA-N
MW240.23 g/mol
LogP3.75
Rot. Bonds3

About 2-butanimidoyl-4-(trifluoromethyl)benzonitrile

2-butanimidoyl-4-(trifluoromethyl)benzonitrile (PubChem CID 174571691) has the molecular formula C12H11F3N2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-butanimidoyl-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-butanimidoyl-4-(trifluoromethyl)benzonitrile
PubChem CID174571691
Molecular FormulaC12H11F3N2
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name2-butanimidoyl-4-(trifluoromethyl)benzonitrile
SMILES[H]/N=C(\CCC)c1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C12H11F3N2/c1-2-3-11(17)10-6-9(12(13,14)15)5-4-8(10)7-16/h4-6,17H,2-3H2,1H3/b17-11+
InChIKeyABHQDRNIUSZVCD-GZTJUZNOSA-N
XLogP3.75
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butanimidoyl-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-butanimidoyl-4-(trifluoromethyl)benzonitrile (CID 174571691) is 2-butanimidoyl-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-butanimidoyl-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-butanimidoyl-4-(trifluoromethyl)benzonitrile is [H]/N=C(\CCC)c1cc(C(F)(F)F)ccc1C#N.
What is the InChIKey of 2-butanimidoyl-4-(trifluoromethyl)benzonitrile?
The InChIKey is ABHQDRNIUSZVCD-GZTJUZNOSA-N. The full InChI is InChI=1S/C12H11F3N2/c1-2-3-11(17)10-6-9(12(13,14)15)5-4-8(10)7-16/h4-6,17H,2-3H2,1H3/b17-11+.
What are the key properties of 2-butanimidoyl-4-(trifluoromethyl)benzonitrile?
2-butanimidoyl-4-(trifluoromethyl)benzonitrile has a molecular weight of 240.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanimidoyl-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 174571691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).