2-fluoro-2-(trifluoromethyl)pent-4-enoic acid

C6H6F4O2 — CID 13239881

IUPAC2-fluoro-2-(trifluoromethyl)pent-4-enoic acid
SMILESC=CCC(F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H6F4O2/c1-2-3-5(7,4(11)12)6(8,9)10/h2H,1,3H2,(H,11,12)
InChIKeyLSRSRZZCRJNODM-UHFFFAOYSA-N
MW186.10 g/mol
LogP1.92
Rot. Bonds3

About 2-fluoro-2-(trifluoromethyl)pent-4-enoic acid

2-fluoro-2-(trifluoromethyl)pent-4-enoic acid (PubChem CID 13239881) has the molecular formula C6H6F4O2 and a molecular weight of 186.10 g/mol. Its IUPAC name is 2-fluoro-2-(trifluoromethyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-fluoro-2-(trifluoromethyl)pent-4-enoic acid
PubChem CID13239881
Molecular FormulaC6H6F4O2
Molecular Weight186.10 g/mol
Exact Mass186.03
IUPAC Name2-fluoro-2-(trifluoromethyl)pent-4-enoic acid
SMILESC=CCC(F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H6F4O2/c1-2-3-5(7,4(11)12)6(8,9)10/h2H,1,3H2,(H,11,12)
InChIKeyLSRSRZZCRJNODM-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.10
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-Difluoro-4-pentenoic acid
CID 11954656
4-Pentenoic acid, 2-(trifluoromethyl)-
CID 11805141
2,2-Difluoro-3,3-dimethylpent-4-enoic acid
CID 11843583
3-Fluoropent-4-enoic acid
CID 55302928
5,5-Difluoro-4-pentenoic acid
CID 13551221
2,2-Difluoro-3-methyl-4-pentenoic acid
CID 14088474
3-Methyl-2-(trifluoromethyl)pent-4-enoic acid
CID 13332041
2-Fluoro-3-methyl-4-pentenoic acid
CID 13528822
3-(Trifluoromethyl)pent-4-enoic acid
CID 129796312
a-Allylhexafluoroisobutyric acid
CID 129805180
(2R,3S)-2-Fluoro-3-methyl-pent-4-enoic acid
CID 10887943
(2R,3R)-2-fluoro-3-methyl-pent-4-enoic Acid
CID 11083921

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(trifluoromethyl)pent-4-enoic acid?
The IUPAC name of 2-fluoro-2-(trifluoromethyl)pent-4-enoic acid (CID 13239881) is 2-fluoro-2-(trifluoromethyl)pent-4-enoic acid.
What is the SMILES notation for 2-fluoro-2-(trifluoromethyl)pent-4-enoic acid?
The canonical SMILES for 2-fluoro-2-(trifluoromethyl)pent-4-enoic acid is C=CCC(F)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-fluoro-2-(trifluoromethyl)pent-4-enoic acid?
The InChIKey is LSRSRZZCRJNODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4O2/c1-2-3-5(7,4(11)12)6(8,9)10/h2H,1,3H2,(H,11,12).
What are the key properties of 2-fluoro-2-(trifluoromethyl)pent-4-enoic acid?
2-fluoro-2-(trifluoromethyl)pent-4-enoic acid has a molecular weight of 186.10 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(trifluoromethyl)pent-4-enoic acid is sourced from PubChem (CID 13239881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).