4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid

C6H2F8O2 — CID 23263231

IUPAC4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid
SMILESO=C(O)C(C(=C(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H2F8O2/c7-3(8)1(5(9,10)11)2(4(15)16)6(12,13)14/h2H,(H,15,16)
InChIKeyPNPVKNVGAHNFAJ-UHFFFAOYSA-N
MW258.06 g/mol
LogP2.96
Rot. Bonds2

About 4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid

4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid (PubChem CID 23263231) has the molecular formula C6H2F8O2 and a molecular weight of 258.06 g/mol. Its IUPAC name is 4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid.

Molecular Properties

Compound Name4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid
PubChem CID23263231
Molecular FormulaC6H2F8O2
Molecular Weight258.06 g/mol
Exact Mass257.99
IUPAC Name4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid
SMILESO=C(O)C(C(=C(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H2F8O2/c7-3(8)1(5(9,10)11)2(4(15)16)6(12,13)14/h2H,(H,15,16)
InChIKeyPNPVKNVGAHNFAJ-UHFFFAOYSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid?
The IUPAC name of 4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid (CID 23263231) is 4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid.
What is the SMILES notation for 4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid?
The canonical SMILES for 4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid is O=C(O)C(C(=C(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid?
The InChIKey is PNPVKNVGAHNFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F8O2/c7-3(8)1(5(9,10)11)2(4(15)16)6(12,13)14/h2H,(H,15,16).
What are the key properties of 4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid?
4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid has a molecular weight of 258.06 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2,3-bis(trifluoromethyl)but-3-enoic acid is sourced from PubChem (CID 23263231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).