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

C8H12FN — CID 57058320

IUPAC3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C(=CC#N)CF
InChIInChI=1S/C8H12FN/c1-8(2,3)7(6-9)4-5-10/h4H,6H2,1-3H3
InChIKeyCIDNAMBEGYKTCP-UHFFFAOYSA-N
MW141.19 g/mol
LogP2.45
Rot. Bonds1

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

3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile (PubChem CID 57058320) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is 3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile
PubChem CID57058320
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)C(=CC#N)CF
InChIInChI=1S/C8H12FN/c1-8(2,3)7(6-9)4-5-10/h4H,6H2,1-3H3
InChIKeyCIDNAMBEGYKTCP-UHFFFAOYSA-N
XLogP2.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 52.45
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)-2,4,4-trimethylpent-2-enenitrile
CID 15568612
(E)-3,4,4-trimethylpent-2-enenitrile
CID 13096539
(E)-5,5-dimethylhex-2-enenitrile
CID 14789761
(Z)-2,4,4-trimethylpent-2-enenitrile
CID 15568613
(Z)-3,4,4-trimethylpent-2-enenitrile
CID 18983458
3-(Fluoromethyl)-4-methylpent-2-enenitrile
CID 53761120
3,4,4-Trimethylhex-2-enenitrile
CID 54137372
3-(Fluoromethyl)pent-2-enenitrile
CID 54193979
3-(Difluoromethyl)-4,4-dimethylpent-2-enenitrile
CID 56980560
4,4-Dimethyl-3-(trifluoromethyl)pent-2-enenitrile
CID 57052089
2-tert-Butylbut-2-enenitrile
CID 71322957
(E)-3-(fluoromethyl)-4-methylpent-2-enenitrile
CID 88169023

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile?
The IUPAC name of 3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile (CID 57058320) is 3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for 3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for 3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile is CC(C)(C)C(=CC#N)CF.
What is the InChIKey of 3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile?
The InChIKey is CIDNAMBEGYKTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN/c1-8(2,3)7(6-9)4-5-10/h4H,6H2,1-3H3.
What are the key properties of 3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile?
3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile has a molecular weight of 141.19 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 57058320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).