2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid

C7H6F3NO2 — CID 173399883

IUPAC2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid
SMILESCC(F)(CF)C(F)=C(C#N)C(=O)O
InChIInChI=1S/C7H6F3NO2/c1-7(10,3-8)5(9)4(2-11)6(12)13/h3H2,1H3,(H,12,13)
InChIKeyWZIVYMKPCLUSHE-UHFFFAOYSA-N
MW193.12 g/mol
LogP1.52
Rot. Bonds3

About 2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid

2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid (PubChem CID 173399883) has the molecular formula C7H6F3NO2 and a molecular weight of 193.12 g/mol. Its IUPAC name is 2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid
PubChem CID173399883
Molecular FormulaC7H6F3NO2
Molecular Weight193.12 g/mol
Exact Mass193.04
IUPAC Name2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid
SMILESCC(F)(CF)C(F)=C(C#N)C(=O)O
InChIInChI=1S/C7H6F3NO2/c1-7(10,3-8)5(9)4(2-11)6(12)13/h3H2,1H3,(H,12,13)
InChIKeyWZIVYMKPCLUSHE-UHFFFAOYSA-N
XLogP1.52
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.12
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3,4,5,5,5-pentafluoro-4-(fluoromethyl)pent-2-enoic acid
CID 173091300
(E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid
CID 177321590
2,3-dicyanobut-2-enoic acid
CID 172783175
(2R)-2-cyano-3-fluoro-2-methylpropanoic acid
CID 177369044
(E)-2-cyano-3-ethylhex-2-enoic acid
CID 130430300
2-cyano-3,3-bis(ethylsulfanyl)prop-2-enoic acid
CID 172763710
2-cyano-3-methylsulfanylbut-2-enoic acid
CID 154271821
2-cyano-5-methylsulfanyl-3-(2-methylsulfanylethyl)pent-2-enoic acid
CID 174464302
(Z)-2-(2,2-dimethylpropanoyl)-3-hydroxy-4,4-dimethylpent-2-enenitrile
CID 15554300
(Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid
CID 70301287
ethyl 2,3-difluoro-2-methylpropanoate
CID 141351249
acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162064133

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid?
The IUPAC name of 2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid (CID 173399883) is 2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid.
What is the SMILES notation for 2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid?
The canonical SMILES for 2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid is CC(F)(CF)C(F)=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid?
The InChIKey is WZIVYMKPCLUSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2/c1-7(10,3-8)5(9)4(2-11)6(12)13/h3H2,1H3,(H,12,13).
What are the key properties of 2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid?
2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid has a molecular weight of 193.12 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,4,5-trifluoro-4-methylpent-2-enoic acid is sourced from PubChem (CID 173399883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).