2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid

C12H18F3NO3 — CID 116536981

IUPAC2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H18F3NO3/c1-11(2,3)8(10(18)19)9(17)16(7-4-5-7)6-12(13,14)15/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyJWCUSRAPZUONFP-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.29
Rot. Bonds4

About 2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 116536981) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID116536981
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H18F3NO3/c1-11(2,3)8(10(18)19)9(17)16(7-4-5-7)6-12(13,14)15/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyJWCUSRAPZUONFP-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.29
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-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 116536981) is 2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)N(CC(F)(F)F)C1CC1.
What is the InChIKey of 2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is JWCUSRAPZUONFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-11(2,3)8(10(18)19)9(17)16(7-4-5-7)6-12(13,14)15/h7-8H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116536981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).