5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid

C6H4F6O2 — CID 57006239

IUPAC5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)C=CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c7-5(8,9)3(6(10,11)12)1-2-4(13)14/h1-3H,(H,13,14)
InChIKeyMXGOIYUKUUYUFZ-UHFFFAOYSA-N
MW222.08 g/mol
LogP2.37
Rot. Bonds2

About 5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid

5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid (PubChem CID 57006239) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid
PubChem CID57006239
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Name5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)C=CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c7-5(8,9)3(6(10,11)12)1-2-4(13)14/h1-3H,(H,13,14)
InChIKeyMXGOIYUKUUYUFZ-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-5,5,5-trifluoro-4-hydroxypent-2-enoic acid
CID 10855909
(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
CID 59008552
(Z)-but-2-enedioic acid;gold
CID 174837134
(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid
CID 165355300
(E)-4-fluoropent-2-enoic acid
CID 87509994
4,4-dibromobut-2-enoic acid
CID 175534024
(E)-4-bromo-4-hydroxybut-2-enoic acid
CID 21430697
(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
CID 131242265
4-ethylhepta-2,5-dienedioic acid
CID 54361689
CID 87073039
CID 87073039
but-2-enedioic acid;dihydrate
CID 76541248
azane;bis((E)-but-2-enedioic acid)
CID 87996706

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid?
The IUPAC name of 5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid (CID 57006239) is 5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid.
What is the SMILES notation for 5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid?
The canonical SMILES for 5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid is O=C(O)C=CC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid?
The InChIKey is MXGOIYUKUUYUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O2/c7-5(8,9)3(6(10,11)12)1-2-4(13)14/h1-3H,(H,13,14).
What are the key properties of 5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid?
5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid has a molecular weight of 222.08 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 57006239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).