5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid

C7H6F6O3 — CID 58823536

IUPAC5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid
SMILESC=C(CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H6F6O3/c1-3(4(14)15)2-5(16,6(8,9)10)7(11,12)13/h16H,1-2H2,(H,14,15)
InChIKeyKKGJLHQYFGOVFN-UHFFFAOYSA-N
MW252.11 g/mol
LogP1.87
Rot. Bonds3

About 5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid

5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid (PubChem CID 58823536) has the molecular formula C7H6F6O3 and a molecular weight of 252.11 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid
PubChem CID58823536
Molecular FormulaC7H6F6O3
Molecular Weight252.11 g/mol
Exact Mass252.02
IUPAC Name5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid
SMILESC=C(CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H6F6O3/c1-3(4(14)15)2-5(16,6(8,9)10)7(11,12)13/h16H,1-2H2,(H,14,15)
InChIKeyKKGJLHQYFGOVFN-UHFFFAOYSA-N
XLogP1.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 51.87
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

4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
CID 139080677
phosphorous acid;4,4,4-trifluoro-2-methylidenebutanoic acid
CID 157210793
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoic acid
CID 18365732
2-[(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxymethyl]prop-2-enoic acid
CID 58823596
sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one
CID 54611412
4,4-diethyl-2-methylidenehexanoic acid
CID 87644977
12,12,12-trifluoro-2-methylidenedodecanoic acid
CID 150365035
5-hydroxy-2-methylidenehex-5-enoic acid
CID 87089770
1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one
CID 58810825
4-hydroxy-5-methoxy-4-methyl-2-methylidene-5-oxopentanoic acid
CID 89306235
5,5,6,6,7,7,8,8,9,9,11,11,12,12,13,13,14,14,14-nonadecafluoro-2-methylidenetetradecanoic acid
CID 118223460
13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid
CID 87196607

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid (CID 58823536) is 5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid is C=C(CC(O)(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid?
The InChIKey is KKGJLHQYFGOVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O3/c1-3(4(14)15)2-5(16,6(8,9)10)7(11,12)13/h16H,1-2H2,(H,14,15).
What are the key properties of 5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid?
5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid has a molecular weight of 252.11 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 58823536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).