4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile

C5HF6N — CID 12006793

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

About 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile

4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile (PubChem CID 12006793) has the molecular formula C5HF6N and a molecular weight of 189.06 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile
PubChem CID12006793
Molecular FormulaC5HF6N
Molecular Weight189.06 g/mol
Exact Mass189.00
IUPAC Name4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile
SMILESN#CC=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5HF6N/c6-4(7,8)3(1-2-12)5(9,10)11/h1H
InChIKeyPVDRXJACOPOIED-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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Related Compounds

(Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile
CID 11820181
3,3-dichloroprop-2-enenitrile
CID 11535554
3-methylbut-2-enenitrile
CID 178069797
bromo(trifluoro)methane;3,3-diphenylprop-2-enenitrile
CID 174367597
3-(difluoromethyl)-4,4-dimethylpent-2-enenitrile
CID 56980560
3,3,3-trifluoro-2-(trifluoromethyl)-1-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enoxy]prop-1-ene
CID 15653759
2-bromobut-2-enedinitrile
CID 57048227
(E)-2-hydroxybut-2-enedinitrile
CID 87683842
2-[tert-butyl(dimethyl)silyl]but-2-enedinitrile
CID 123246181
3-cyano-2-fluoroprop-2-enoic acid
CID 154428442
4,4,4-trifluoro-2-(trifluoromethyl)but-2-enenitrile
CID 175105276
(4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile
CID 134849106

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile?
The IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile (CID 12006793) is 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile?
The canonical SMILES for 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile is N#CC=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile?
The InChIKey is PVDRXJACOPOIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF6N/c6-4(7,8)3(1-2-12)5(9,10)11/h1H.
What are the key properties of 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enenitrile?
4,4,4-trifluoro-3-(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-3-(trifluoromethyl)but-2-enenitrile is sourced from PubChem (CID 12006793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).