3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid

C10H16F3NO3 — CID 116536784

IUPAC3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
SMILESCN(CC(F)(F)F)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)6(8(16)17)7(15)14(4)5-10(11,12)13/h6H,5H2,1-4H3,(H,16,17)
InChIKeyNDWXNBLZXUFNAU-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.75
Rot. Bonds3

About 3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid

3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid (PubChem CID 116536784) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
PubChem CID116536784
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
SMILESCN(CC(F)(F)F)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)6(8(16)17)7(15)14(4)5-10(11,12)13/h6H,5H2,1-4H3,(H,16,17)
InChIKeyNDWXNBLZXUFNAU-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.75
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 3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid (CID 116536784) is 3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid is CN(CC(F)(F)F)C(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid?
The InChIKey is NDWXNBLZXUFNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-9(2,3)6(8(16)17)7(15)14(4)5-10(11,12)13/h6H,5H2,1-4H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid?
3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid is sourced from PubChem (CID 116536784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).