2-(difluoromethyl)-2-methoxycarbonylbutanoic acid

C7H10F2O4 — CID 175694660

IUPAC2-(difluoromethyl)-2-methoxycarbonylbutanoic acid
SMILESCCC(C(=O)O)(C(=O)OC)C(F)F
InChIInChI=1S/C7H10F2O4/c1-3-7(4(8)9,5(10)11)6(12)13-2/h4H,3H2,1-2H3,(H,10,11)
InChIKeyGVVBGFGPRSLOHM-UHFFFAOYSA-N
MW196.15 g/mol
LogP0.91
Rot. Bonds4

About 2-(difluoromethyl)-2-methoxycarbonylbutanoic acid

2-(difluoromethyl)-2-methoxycarbonylbutanoic acid (PubChem CID 175694660) has the molecular formula C7H10F2O4 and a molecular weight of 196.15 g/mol. Its IUPAC name is 2-(difluoromethyl)-2-methoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)-2-methoxycarbonylbutanoic acid
PubChem CID175694660
Molecular FormulaC7H10F2O4
Molecular Weight196.15 g/mol
Exact Mass196.05
IUPAC Name2-(difluoromethyl)-2-methoxycarbonylbutanoic acid
SMILESCCC(C(=O)O)(C(=O)OC)C(F)F
InChIInChI=1S/C7H10F2O4/c1-3-7(4(8)9,5(10)11)6(12)13-2/h4H,3H2,1-2H3,(H,10,11)
InChIKeyGVVBGFGPRSLOHM-UHFFFAOYSA-N
XLogP0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

2-methoxycarbonyl-2-propan-2-ylpentanoic acid
CID 174500981
ethyl 2-(difluoromethyl)-2-ethyl-3-oxobutanoate
CID 154367287
2,2,3-triethyl-3-methoxycarbonylpentanoic acid
CID 171384079
1-O-acetyl 3-O-methyl (2S)-2-ethyl-2-propan-2-ylpropanedioate
CID 118967880
3-amino-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 151789983
3-tert-butyl-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 154825274
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
(2R)-2-methoxycarbonyl-2-(methoxymethoxy)butanoic acid
CID 131850045
methyl 2-amino-2-fluorobutanoate;hydrochloride
CID 142778169
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
2-ethyl-2,4,4-trifluoro-3-oxobutanoic acid
CID 87855726

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-2-methoxycarbonylbutanoic acid?
The IUPAC name of 2-(difluoromethyl)-2-methoxycarbonylbutanoic acid (CID 175694660) is 2-(difluoromethyl)-2-methoxycarbonylbutanoic acid.
What is the SMILES notation for 2-(difluoromethyl)-2-methoxycarbonylbutanoic acid?
The canonical SMILES for 2-(difluoromethyl)-2-methoxycarbonylbutanoic acid is CCC(C(=O)O)(C(=O)OC)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-2-methoxycarbonylbutanoic acid?
The InChIKey is GVVBGFGPRSLOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O4/c1-3-7(4(8)9,5(10)11)6(12)13-2/h4H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-(difluoromethyl)-2-methoxycarbonylbutanoic acid?
2-(difluoromethyl)-2-methoxycarbonylbutanoic acid has a molecular weight of 196.15 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-2-methoxycarbonylbutanoic acid is sourced from PubChem (CID 175694660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).