4-methyl-3-(trifluoromethyl)pent-2-enenitrile

C7H8F3N — CID 54252527

IUPAC4-methyl-3-(trifluoromethyl)pent-2-enenitrile
SMILESCC(C)C(=CC#N)C(F)(F)F
InChIInChI=1S/C7H8F3N/c1-5(2)6(3-4-11)7(8,9)10/h3,5H,1-2H3
InChIKeyQXTRNUQDKLJAIK-UHFFFAOYSA-N
MW163.14 g/mol
LogP2.65
Rot. Bonds1

About 4-methyl-3-(trifluoromethyl)pent-2-enenitrile

4-methyl-3-(trifluoromethyl)pent-2-enenitrile (PubChem CID 54252527) has the molecular formula C7H8F3N and a molecular weight of 163.14 g/mol. Its IUPAC name is 4-methyl-3-(trifluoromethyl)pent-2-enenitrile.

Molecular Properties

Compound Name4-methyl-3-(trifluoromethyl)pent-2-enenitrile
PubChem CID54252527
Molecular FormulaC7H8F3N
Molecular Weight163.14 g/mol
Exact Mass163.06
IUPAC Name4-methyl-3-(trifluoromethyl)pent-2-enenitrile
SMILESCC(C)C(=CC#N)C(F)(F)F
InChIInChI=1S/C7H8F3N/c1-5(2)6(3-4-11)7(8,9)10/h3,5H,1-2H3
InChIKeyQXTRNUQDKLJAIK-UHFFFAOYSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(trifluoromethyl)pent-2-enenitrile?
The IUPAC name of 4-methyl-3-(trifluoromethyl)pent-2-enenitrile (CID 54252527) is 4-methyl-3-(trifluoromethyl)pent-2-enenitrile.
What is the SMILES notation for 4-methyl-3-(trifluoromethyl)pent-2-enenitrile?
The canonical SMILES for 4-methyl-3-(trifluoromethyl)pent-2-enenitrile is CC(C)C(=CC#N)C(F)(F)F.
What is the InChIKey of 4-methyl-3-(trifluoromethyl)pent-2-enenitrile?
The InChIKey is QXTRNUQDKLJAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N/c1-5(2)6(3-4-11)7(8,9)10/h3,5H,1-2H3.
What are the key properties of 4-methyl-3-(trifluoromethyl)pent-2-enenitrile?
4-methyl-3-(trifluoromethyl)pent-2-enenitrile has a molecular weight of 163.14 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(trifluoromethyl)pent-2-enenitrile is sourced from PubChem (CID 54252527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).