4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile

C5HF6N — CID 175105276

IUPAC4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile
SMILESN#CC(=CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5HF6N/c6-4(7,8)1-3(2-12)5(9,10)11/h1H
InChIKeyIOEQZRNATAEVHX-UHFFFAOYSA-N
MW189.06 g/mol
LogP2.56
Rot. Bonds

About 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile

4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile (PubChem CID 175105276) has the molecular formula C5HF6N and a molecular weight of 189.06 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile
PubChem CID175105276
Molecular FormulaC5HF6N
Molecular Weight189.06 g/mol
Exact Mass189.00
IUPAC Name4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile
SMILESN#CC(=CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5HF6N/c6-4(7,8)1-3(2-12)5(9,10)11/h1H
InChIKeyIOEQZRNATAEVHX-UHFFFAOYSA-N
XLogP2.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 52.56
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 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile?
The IUPAC name of 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile (CID 175105276) is 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile.
What is the SMILES notation for 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile?
The canonical SMILES for 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile is N#CC(=CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile?
The InChIKey is IOEQZRNATAEVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF6N/c6-4(7,8)1-3(2-12)5(9,10)11/h1H.
What are the key properties of 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile?
4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile has a molecular weight of 189.06 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile is sourced from PubChem (CID 175105276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).