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

C7HF11O2 — CID 13433165

IUPAC(E)-2,3,5,5,5-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)/b2-1+
InChIKeyCTNJVZVPIPOGTE-OWOJBTEDSA-N
MW326.06 g/mol
LogP3.89
Rot. Bonds2

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

(E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid (PubChem CID 13433165) has the molecular formula C7HF11O2 and a molecular weight of 326.06 g/mol. Its IUPAC name is (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid
PubChem CID13433165
Molecular FormulaC7HF11O2
Molecular Weight326.06 g/mol
Exact Mass325.98
IUPAC Name(E)-2,3,5,5,5-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)/b2-1+
InChIKeyCTNJVZVPIPOGTE-OWOJBTEDSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid?
The IUPAC name of (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid (CID 13433165) is (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid.
What is the SMILES notation for (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid?
The canonical SMILES for (E)-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 (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid?
The InChIKey is CTNJVZVPIPOGTE-OWOJBTEDSA-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)/b2-1+.
What are the key properties of (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid?
(E)-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 (E)-2,3,5,5,5-pentafluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 13433165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).