3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile

C8H11F2N — CID 56980560

IUPAC3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C(=CC#N)C(F)F
InChIInChI=1S/C8H11F2N/c1-8(2,3)6(4-5-11)7(9)10/h4,7H,1-3H3
InChIKeyYIIAXZSXOHLRJZ-UHFFFAOYSA-N
MW159.18 g/mol
LogP2.75
Rot. Bonds1

About 3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile

3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile (PubChem CID 56980560) has the molecular formula C8H11F2N and a molecular weight of 159.18 g/mol. Its IUPAC name is 3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile
PubChem CID56980560
Molecular FormulaC8H11F2N
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C(=CC#N)C(F)F
InChIInChI=1S/C8H11F2N/c1-8(2,3)6(4-5-11)7(9)10/h4,7H,1-3H3
InChIKeyYIIAXZSXOHLRJZ-UHFFFAOYSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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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Related Compounds

(E)-3,4,4-trimethylpent-2-enenitrile
CID 13096539
3,4,4-Trimethylpent-2-enenitrile
CID 56986238
(Z)-3,4,4-trimethylpent-2-enenitrile
CID 18983458
3-(Difluoromethyl)-4-methylpent-2-enenitrile
CID 53962026
4-Methyl-3-(trifluoromethyl)pent-2-enenitrile
CID 54252527
3-(Difluoromethyl)pent-2-enenitrile
CID 54423680
3-(Trifluoromethyl)pent-2-enenitrile
CID 54447039
4,4-Dimethyl-3-(trifluoromethyl)pent-2-enenitrile
CID 57052089
3-(Fluoromethyl)-4,4-dimethylpent-2-enenitrile
CID 57058320
(E)-3-(trifluoromethyl)pent-2-enenitrile
CID 88169106
(E)-3-(difluoromethyl)pent-2-enenitrile
CID 88169113
(E)-3-(difluoromethyl)-4-methylpent-2-enenitrile
CID 88169216

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile?
The IUPAC name of 3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile (CID 56980560) is 3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for 3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for 3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile is CC(C)(C)C(=CC#N)C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile?
The InChIKey is YIIAXZSXOHLRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N/c1-8(2,3)6(4-5-11)7(9)10/h4,7H,1-3H3.
What are the key properties of 3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile?
3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile has a molecular weight of 159.18 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 56980560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).