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

C11H18F3NO3 — CID 116537267

IUPAC3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid
SMILESCN(CCC(F)(F)F)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H18F3NO3/c1-10(2,3)7(9(17)18)8(16)15(4)6-5-11(12,13)14/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyNWKSIUMJBUNIRA-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.14
Rot. Bonds4

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

3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid (PubChem CID 116537267) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid
PubChem CID116537267
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid
SMILESCN(CCC(F)(F)F)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H18F3NO3/c1-10(2,3)7(9(17)18)8(16)15(4)6-5-11(12,13)14/h7H,5-6H2,1-4H3,(H,17,18)
InChIKeyNWKSIUMJBUNIRA-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.14
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(3,3,3-trifluoropropyl)carbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid (CID 116537267) is 3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid is CN(CCC(F)(F)F)C(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid?
The InChIKey is NWKSIUMJBUNIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-10(2,3)7(9(17)18)8(16)15(4)6-5-11(12,13)14/h7H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid?
3,3-dimethyl-2-[methyl(3,3,3-trifluoropropyl)carbamoyl]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of 2.14, 4 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(3,3,3-trifluoropropyl)carbamoyl]butanoic acid is sourced from PubChem (CID 116537267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).