3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid

C7H10F2O4 — CID 135382206

IUPAC3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid
SMILESCOC(=O)C(C)(C(=O)O)C(C)(F)F
InChIInChI=1S/C7H10F2O4/c1-6(4(10)11,5(12)13-3)7(2,8)9/h1-3H3,(H,10,11)
InChIKeyRNTHHNROEONAIG-UHFFFAOYSA-N
MW196.15 g/mol
LogP0.91
Rot. Bonds3

About 3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid

3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid (PubChem CID 135382206) has the molecular formula C7H10F2O4 and a molecular weight of 196.15 g/mol. Its IUPAC name is 3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid
PubChem CID135382206
Molecular FormulaC7H10F2O4
Molecular Weight196.15 g/mol
Exact Mass196.05
IUPAC Name3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid
SMILESCOC(=O)C(C)(C(=O)O)C(C)(F)F
InChIInChI=1S/C7H10F2O4/c1-6(4(10)11,5(12)13-3)7(2,8)9/h1-3H3,(H,10,11)
InChIKeyRNTHHNROEONAIG-UHFFFAOYSA-N
XLogP0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.15
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 158638631
methyl 2-amino-2-tert-butyl-3,3-difluorobutanoate
CID 105462709
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587
2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid
CID 139815427
2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride
CID 88741812
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 13024469
methyl carbonochloridate;bis(2,2,2-trifluoroacetic acid)
CID 172751542
N-methoxymethanamine;2,2,2-trifluoroacetic acid
CID 86135706
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid
CID 173450863

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid?
The IUPAC name of 3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid (CID 135382206) is 3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid.
What is the SMILES notation for 3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid?
The canonical SMILES for 3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid is COC(=O)C(C)(C(=O)O)C(C)(F)F.
What is the InChIKey of 3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid?
The InChIKey is RNTHHNROEONAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O4/c1-6(4(10)11,5(12)13-3)7(2,8)9/h1-3H3,(H,10,11).
What are the key properties of 3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid?
3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid has a molecular weight of 196.15 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid is sourced from PubChem (CID 135382206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).