1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid

C9H12F3NO3 — CID 63227600

IUPAC1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCC(F)(F)F)CCC1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)4-5-13-6(14)8(7(15)16)2-1-3-8/h1-5H2,(H,13,14)(H,15,16)
InChIKeyWRYCQTZDXYFBCH-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.31
Rot. Bonds4

About 1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid

1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid (PubChem CID 63227600) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid
PubChem CID63227600
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCC(F)(F)F)CCC1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)4-5-13-6(14)8(7(15)16)2-1-3-8/h1-5H2,(H,13,14)(H,15,16)
InChIKeyWRYCQTZDXYFBCH-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.31
H-Bond Donors ≤ 52
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-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid (CID 63227600) is 1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)NCCC(F)(F)F)CCC1.
What is the InChIKey of 1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid?
The InChIKey is WRYCQTZDXYFBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)4-5-13-6(14)8(7(15)16)2-1-3-8/h1-5H2,(H,13,14)(H,15,16).
What are the key properties of 1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid?
1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropylcarbamoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 63227600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).