2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid

C9H12F3NO4 — CID 82706182

IUPAC2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NOCC(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-8(2)4(5(8)7(15)16)6(14)13-17-3-9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVTMSVCLAQVNJOV-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.95
Rot. Bonds4

About 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 82706182) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID82706182
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NOCC(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-8(2)4(5(8)7(15)16)6(14)13-17-3-9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyVTMSVCLAQVNJOV-UHFFFAOYSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid (CID 82706182) is 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NOCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is VTMSVCLAQVNJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-8(2)4(5(8)7(15)16)6(14)13-17-3-9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 255.19 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 82706182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).