2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid

C10H17F2NO3 — CID 116537527

IUPAC2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCN(CC(F)F)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)7(9(15)16)8(14)13(4)5-6(11)12/h6-7H,5H2,1-4H3,(H,15,16)
InChIKeyVDZHQLJMMMMWBD-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.46
Rot. Bonds4

About 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116537527) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116537527
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCN(CC(F)F)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H17F2NO3/c1-10(2,3)7(9(15)16)8(14)13(4)5-6(11)12/h6-7H,5H2,1-4H3,(H,15,16)
InChIKeyVDZHQLJMMMMWBD-UHFFFAOYSA-N
XLogP1.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 116537527) is 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid is CN(CC(F)F)C(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is VDZHQLJMMMMWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-10(2,3)7(9(15)16)8(14)13(4)5-6(11)12/h6-7H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(methyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116537527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).