3-(trifluoromethyl)pent-2-enenitrile

C6H6F3N — CID 54447039

IUPAC3-(trifluoromethyl)pent-2-enenitrile
SMILESCCC(=CC#N)C(F)(F)F
InChIInChI=1S/C6H6F3N/c1-2-5(3-4-10)6(7,8)9/h3H,2H2,1H3
InChIKeyWSGCQSFEXFHOKJ-UHFFFAOYSA-N
MW149.12 g/mol
LogP2.41
Rot. Bonds1

About 3-(trifluoromethyl)pent-2-enenitrile

3-(trifluoromethyl)pent-2-enenitrile (PubChem CID 54447039) has the molecular formula C6H6F3N and a molecular weight of 149.12 g/mol. Its IUPAC name is 3-(trifluoromethyl)pent-2-enenitrile.

Molecular Properties

Compound Name3-(trifluoromethyl)pent-2-enenitrile
PubChem CID54447039
Molecular FormulaC6H6F3N
Molecular Weight149.12 g/mol
Exact Mass149.05
IUPAC Name3-(trifluoromethyl)pent-2-enenitrile
SMILESCCC(=CC#N)C(F)(F)F
InChIInChI=1S/C6H6F3N/c1-2-5(3-4-10)6(7,8)9/h3H,2H2,1H3
InChIKeyWSGCQSFEXFHOKJ-UHFFFAOYSA-N
XLogP2.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.12
LogP ≤ 52.41
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 3-(trifluoromethyl)pent-2-enenitrile?
The IUPAC name of 3-(trifluoromethyl)pent-2-enenitrile (CID 54447039) is 3-(trifluoromethyl)pent-2-enenitrile.
What is the SMILES notation for 3-(trifluoromethyl)pent-2-enenitrile?
The canonical SMILES for 3-(trifluoromethyl)pent-2-enenitrile is CCC(=CC#N)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)pent-2-enenitrile?
The InChIKey is WSGCQSFEXFHOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N/c1-2-5(3-4-10)6(7,8)9/h3H,2H2,1H3.
What are the key properties of 3-(trifluoromethyl)pent-2-enenitrile?
3-(trifluoromethyl)pent-2-enenitrile has a molecular weight of 149.12 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)pent-2-enenitrile is sourced from PubChem (CID 54447039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).