4-methyl-3-(trifluoromethyl)hex-2-enenitrile

C8H10F3N — CID 57102300

IUPAC4-methyl-3-(trifluoromethyl)hex-2-enenitrile
SMILESCCC(C)C(=CC#N)C(F)(F)F
InChIInChI=1S/C8H10F3N/c1-3-6(2)7(4-5-12)8(9,10)11/h4,6H,3H2,1-2H3
InChIKeyYWVWHLNRAACYJW-UHFFFAOYSA-N
MW177.17 g/mol
LogP3.04
Rot. Bonds2

About 4-methyl-3-(trifluoromethyl)hex-2-enenitrile

4-methyl-3-(trifluoromethyl)hex-2-enenitrile (PubChem CID 57102300) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is 4-methyl-3-(trifluoromethyl)hex-2-enenitrile.

Molecular Properties

Compound Name4-methyl-3-(trifluoromethyl)hex-2-enenitrile
PubChem CID57102300
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name4-methyl-3-(trifluoromethyl)hex-2-enenitrile
SMILESCCC(C)C(=CC#N)C(F)(F)F
InChIInChI=1S/C8H10F3N/c1-3-6(2)7(4-5-12)8(9,10)11/h4,6H,3H2,1-2H3
InChIKeyYWVWHLNRAACYJW-UHFFFAOYSA-N
XLogP3.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 53.04
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 4-methyl-3-(trifluoromethyl)hex-2-enenitrile?
The IUPAC name of 4-methyl-3-(trifluoromethyl)hex-2-enenitrile (CID 57102300) is 4-methyl-3-(trifluoromethyl)hex-2-enenitrile.
What is the SMILES notation for 4-methyl-3-(trifluoromethyl)hex-2-enenitrile?
The canonical SMILES for 4-methyl-3-(trifluoromethyl)hex-2-enenitrile is CCC(C)C(=CC#N)C(F)(F)F.
What is the InChIKey of 4-methyl-3-(trifluoromethyl)hex-2-enenitrile?
The InChIKey is YWVWHLNRAACYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N/c1-3-6(2)7(4-5-12)8(9,10)11/h4,6H,3H2,1-2H3.
What are the key properties of 4-methyl-3-(trifluoromethyl)hex-2-enenitrile?
4-methyl-3-(trifluoromethyl)hex-2-enenitrile has a molecular weight of 177.17 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(trifluoromethyl)hex-2-enenitrile is sourced from PubChem (CID 57102300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).