3-(difluoromethyl)-4-methylhex-2-enenitrile

C8H11F2N — CID 57190884

IUPAC3-(difluoromethyl)-4-methylhex-2-enenitrile
SMILESCCC(C)C(=CC#N)C(F)F
InChIInChI=1S/C8H11F2N/c1-3-6(2)7(4-5-11)8(9)10/h4,6,8H,3H2,1-2H3
InChIKeyGZSOUDMLXYXDDI-UHFFFAOYSA-N
MW159.18 g/mol
LogP2.75
Rot. Bonds3

About 3-(difluoromethyl)-4-methylhex-2-enenitrile

3-(difluoromethyl)-4-methylhex-2-enenitrile (PubChem CID 57190884) has the molecular formula C8H11F2N and a molecular weight of 159.18 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methylhex-2-enenitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methylhex-2-enenitrile
PubChem CID57190884
Molecular FormulaC8H11F2N
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name3-(difluoromethyl)-4-methylhex-2-enenitrile
SMILESCCC(C)C(=CC#N)C(F)F
InChIInChI=1S/C8H11F2N/c1-3-6(2)7(4-5-11)8(9)10/h4,6,8H,3H2,1-2H3
InChIKeyGZSOUDMLXYXDDI-UHFFFAOYSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 52.75
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)-4-methylhex-2-enenitrile?
The IUPAC name of 3-(difluoromethyl)-4-methylhex-2-enenitrile (CID 57190884) is 3-(difluoromethyl)-4-methylhex-2-enenitrile.
What is the SMILES notation for 3-(difluoromethyl)-4-methylhex-2-enenitrile?
The canonical SMILES for 3-(difluoromethyl)-4-methylhex-2-enenitrile is CCC(C)C(=CC#N)C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-methylhex-2-enenitrile?
The InChIKey is GZSOUDMLXYXDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N/c1-3-6(2)7(4-5-11)8(9)10/h4,6,8H,3H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-4-methylhex-2-enenitrile?
3-(difluoromethyl)-4-methylhex-2-enenitrile has a molecular weight of 159.18 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-methylhex-2-enenitrile is sourced from PubChem (CID 57190884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).