3-(difluoromethyl)pent-2-enenitrile

C6H7F2N — CID 54423680

IUPAC3-(difluoromethyl)pent-2-enenitrile
SMILESCCC(=CC#N)C(F)F
InChIInChI=1S/C6H7F2N/c1-2-5(3-4-9)6(7)8/h3,6H,2H2,1H3
InChIKeyWCOMERMNLKVKST-UHFFFAOYSA-N
MW131.12 g/mol
LogP2.11
Rot. Bonds2

About 3-(difluoromethyl)pent-2-enenitrile

3-(difluoromethyl)pent-2-enenitrile (PubChem CID 54423680) has the molecular formula C6H7F2N and a molecular weight of 131.12 g/mol. Its IUPAC name is 3-(difluoromethyl)pent-2-enenitrile.

Molecular Properties

Compound Name3-(difluoromethyl)pent-2-enenitrile
PubChem CID54423680
Molecular FormulaC6H7F2N
Molecular Weight131.12 g/mol
Exact Mass131.05
IUPAC Name3-(difluoromethyl)pent-2-enenitrile
SMILESCCC(=CC#N)C(F)F
InChIInChI=1S/C6H7F2N/c1-2-5(3-4-9)6(7)8/h3,6H,2H2,1H3
InChIKeyWCOMERMNLKVKST-UHFFFAOYSA-N
XLogP2.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.12
LogP ≤ 52.11
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-(difluoromethyl)pent-2-enenitrile?
The IUPAC name of 3-(difluoromethyl)pent-2-enenitrile (CID 54423680) is 3-(difluoromethyl)pent-2-enenitrile.
What is the SMILES notation for 3-(difluoromethyl)pent-2-enenitrile?
The canonical SMILES for 3-(difluoromethyl)pent-2-enenitrile is CCC(=CC#N)C(F)F.
What is the InChIKey of 3-(difluoromethyl)pent-2-enenitrile?
The InChIKey is WCOMERMNLKVKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N/c1-2-5(3-4-9)6(7)8/h3,6H,2H2,1H3.
What are the key properties of 3-(difluoromethyl)pent-2-enenitrile?
3-(difluoromethyl)pent-2-enenitrile has a molecular weight of 131.12 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)pent-2-enenitrile is sourced from PubChem (CID 54423680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).