4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid

C8H2F12O3 — CID 160557133

IUPAC4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)C(=C(F)C(C(O)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2F12O3/c9-2(1(3(21)22)5(10,11)12)4(6(13,14)15,7(16,17)18)8(19,20)23/h23H,(H,21,22)
InChIKeyQYVIGPMHBWBOSL-UHFFFAOYSA-N
MW374.08 g/mol
LogP3.55
Rot. Bonds3

About 4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid

4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid (PubChem CID 160557133) has the molecular formula C8H2F12O3 and a molecular weight of 374.08 g/mol. Its IUPAC name is 4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid
PubChem CID160557133
Molecular FormulaC8H2F12O3
Molecular Weight374.08 g/mol
Exact Mass373.98
IUPAC Name4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)C(=C(F)C(C(O)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2F12O3/c9-2(1(3(21)22)5(10,11)12)4(6(13,14)15,7(16,17)18)8(19,20)23/h23H,(H,21,22)
InChIKeyQYVIGPMHBWBOSL-UHFFFAOYSA-N
XLogP3.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid
CID 173101382
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-docosafluoro-2-(trifluoromethyl)tridec-2-enoic acid
CID 172777166
3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid
CID 173079880
3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoyl fluoride
CID 12585986
3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid
CID 173018130
2-oxo-4-(trifluoromethyl)pent-4-enoic acid
CID 139596705
4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one
CID 130727216
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
CID 85392225
CID 85392225

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid?
The IUPAC name of 4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid (CID 160557133) is 4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid.
What is the SMILES notation for 4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid?
The canonical SMILES for 4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid is O=C(O)C(=C(F)C(C(O)(F)F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid?
The InChIKey is QYVIGPMHBWBOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F12O3/c9-2(1(3(21)22)5(10,11)12)4(6(13,14)15,7(16,17)18)8(19,20)23/h23H,(H,21,22).
What are the key properties of 4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid?
4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid has a molecular weight of 374.08 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 160557133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).