(3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid

C6H9F2NO3 — CID 22769351

IUPAC(3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid
SMILESCC(C)(C(=O)O)/C(=N/O)C(F)F
InChIInChI=1S/C6H9F2NO3/c1-6(2,5(10)11)3(9-12)4(7)8/h4,12H,1-2H3,(H,10,11)/b9-3+
InChIKeyPOXSLHKCVNWFSU-YCRREMRBSA-N
MW181.14 g/mol
LogP1.19
Rot. Bonds3

About (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid

(3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid (PubChem CID 22769351) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name(3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid
PubChem CID22769351
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name(3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid
SMILESCC(C)(C(=O)O)/C(=N/O)C(F)F
InChIInChI=1S/C6H9F2NO3/c1-6(2,5(10)11)3(9-12)4(7)8/h4,12H,1-2H3,(H,10,11)/b9-3+
InChIKeyPOXSLHKCVNWFSU-YCRREMRBSA-N
XLogP1.19
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxyiminobutanoic acid;1,1,1-trifluoro-2-methylbutane
CID 88256286
ethyl (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate
CID 88811417
Ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate
CID 152771338
(3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoic acid
CID 22769342
(Propan-2-ylideneamino) 2,2-bis(trifluoromethyl)butanoate
CID 71671951
3-methyl-4-(trifluoromethyl)-5H-1,2-oxazole-4-carboxylic acid
CID 149710322
(2Z)-2-hydroxyimino-3,3-dimethylbutanoic acid
CID 15337895
2-(Hydroxyimino)-3,3-dimethylbutanoic acid
CID 71381629
(2E)-2-hydroxyimino-3,3-dimethylbutanoic acid
CID 55298646
(3E)-3-hydroxyimino-2,2-dimethylbutanoic acid
CID 55303069

Frequently Asked Questions

What is the IUPAC name of (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid?
The IUPAC name of (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid (CID 22769351) is (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid.
What is the SMILES notation for (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid?
The canonical SMILES for (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid is CC(C)(C(=O)O)/C(=N/O)C(F)F.
What is the InChIKey of (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid?
The InChIKey is POXSLHKCVNWFSU-YCRREMRBSA-N. The full InChI is InChI=1S/C6H9F2NO3/c1-6(2,5(10)11)3(9-12)4(7)8/h4,12H,1-2H3,(H,10,11)/b9-3+.
What are the key properties of (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid?
(3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid has a molecular weight of 181.14 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoic acid is sourced from PubChem (CID 22769351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).