6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid

C11H10F10O3 — CID 91374425

IUPAC6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid
SMILESCC(=CC(C)(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H10F10O3/c1-4(5(22)23)3-7(2,10(16,17)18)9(14,15)8(24,6(12)13)11(19,20)21/h3,6,24H,1-2H3,(H,22,23)
InChIKeyXKGZFYCJMPWLET-UHFFFAOYSA-N
MW380.18 g/mol
LogP3.78
Rot. Bonds5

About 6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid

6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid (PubChem CID 91374425) has the molecular formula C11H10F10O3 and a molecular weight of 380.18 g/mol. Its IUPAC name is 6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid.

Molecular Properties

Compound Name6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid
PubChem CID91374425
Molecular FormulaC11H10F10O3
Molecular Weight380.18 g/mol
Exact Mass380.05
IUPAC Name6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid
SMILESCC(=CC(C)(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H10F10O3/c1-4(5(22)23)3-7(2,10(16,17)18)9(14,15)8(24,6(12)13)11(19,20)21/h3,6,24H,1-2H3,(H,22,23)
InChIKeyXKGZFYCJMPWLET-UHFFFAOYSA-N
XLogP3.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid?
The IUPAC name of 6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid (CID 91374425) is 6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid.
What is the SMILES notation for 6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid?
The canonical SMILES for 6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid is CC(=CC(C)(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid?
The InChIKey is XKGZFYCJMPWLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F10O3/c1-4(5(22)23)3-7(2,10(16,17)18)9(14,15)8(24,6(12)13)11(19,20)21/h3,6,24H,1-2H3,(H,22,23).
What are the key properties of 6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid?
6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid has a molecular weight of 380.18 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid is sourced from PubChem (CID 91374425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).