1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid

C9H12F3NO3 — CID 62096076

IUPAC1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C9H12F3NO3/c1-13(5-9(10,11)12)6(14)8(7(15)16)3-2-4-8/h2-5H2,1H3,(H,15,16)
InChIKeySTRVXVXWJIBTPO-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.26
Rot. Bonds3

About 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid

1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62096076) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62096076
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C9H12F3NO3/c1-13(5-9(10,11)12)6(14)8(7(15)16)3-2-4-8/h2-5H2,1H3,(H,15,16)
InChIKeySTRVXVXWJIBTPO-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.26
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 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 62096076) is 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid is CN(CC(F)(F)F)C(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is STRVXVXWJIBTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-13(5-9(10,11)12)6(14)8(7(15)16)3-2-4-8/h2-5H2,1H3,(H,15,16).
What are the key properties of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62096076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).