2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid

C7HF11O2 — CID 86148269

IUPAC2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)C(F)=C(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7HF11O2/c8-1(3(19)20)2(9)4(5(10,11)12,6(13,14)15)7(16,17)18/h(H,19,20)
InChIKeyCTNJVZVPIPOGTE-UHFFFAOYSA-N
MW326.06 g/mol
LogP3.89
Rot. Bonds2

About 2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid

2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid (PubChem CID 86148269) has the molecular formula C7HF11O2 and a molecular weight of 326.06 g/mol. Its IUPAC name is 2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid
PubChem CID86148269
Molecular FormulaC7HF11O2
Molecular Weight326.06 g/mol
Exact Mass325.98
IUPAC Name2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)C(F)=C(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7HF11O2/c8-1(3(19)20)2(9)4(5(10,11)12,6(13,14)15)7(16,17)18/h(H,19,20)
InChIKeyCTNJVZVPIPOGTE-UHFFFAOYSA-N
XLogP3.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.06
LogP ≤ 53.89
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

3-(Perfluoroisopropyl)-(2E)-difluoropropenoic acid
CID 2775067
3-(Perfluoroisopropyl)-difluoro-2-propenoic acid
CID 3864254
2,3,4,4,5,5,5-Heptafluoropent-2-enoic acid
CID 53413252
3,4,4,5,5,5-Hexafluoro-2-(trifluoromethyl)pent-2-enoic acid
CID 71368398
Heptafluoropent-2-enoic acid
CID 13433167
sodium (E)-2,3,4,5,5,5-hexafluoro-4-(trifluoromethyl)pent-2-enoate
CID 23683916
sodium (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoate
CID 23683917
(E)-2,3,4,4,5,5,6,6,6-nonafluorohex-2-enoic acid
CID 13433164
2-Pentenoic acid, 2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)-, (E)-
CID 13433165
2,3,4,5,5,5-Hexafluoro-4-(fluoromethyl)pent-2-enoic acid
CID 53430395
5,5,5-Trifluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid
CID 53753483
2,3,4,4,5,5,6,6,6-Nonafluorohex-2-enoic acid
CID 54547693

Frequently Asked Questions

What is the IUPAC name of 2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid?
The IUPAC name of 2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid (CID 86148269) is 2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid.
What is the SMILES notation for 2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid?
The canonical SMILES for 2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid is O=C(O)C(F)=C(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid?
The InChIKey is CTNJVZVPIPOGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF11O2/c8-1(3(19)20)2(9)4(5(10,11)12,6(13,14)15)7(16,17)18/h(H,19,20).
What are the key properties of 2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid?
2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid has a molecular weight of 326.06 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 86148269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).