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

C7H8F3NO4 — CID 82706371

IUPAC2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NOCC(F)(F)F
InChIInChI=1S/C7H8F3NO4/c8-7(9,10)2-15-11-5(12)3-1-4(3)6(13)14/h3-4H,1-2H2,(H,11,12)(H,13,14)
InChIKeyKGZPHZBVXNYCHC-UHFFFAOYSA-N
MW227.14 g/mol
LogP0.32
Rot. Bonds4

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

2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 82706371) has the molecular formula C7H8F3NO4 and a molecular weight of 227.14 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID82706371
Molecular FormulaC7H8F3NO4
Molecular Weight227.14 g/mol
Exact Mass227.04
IUPAC Name2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NOCC(F)(F)F
InChIInChI=1S/C7H8F3NO4/c8-7(9,10)2-15-11-5(12)3-1-4(3)6(13)14/h3-4H,1-2H2,(H,11,12)(H,13,14)
InChIKeyKGZPHZBVXNYCHC-UHFFFAOYSA-N
XLogP0.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.14
LogP ≤ 50.32
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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Related Compounds

2,2-Dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 82706182
3-Methyl-5-oxo-5-(2,2,2-trifluoroethoxyamino)pentanoic acid
CID 82706662
cis-(1R,3S)-2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 105640649
cis-(1S,2R)-2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 105640651
trans-ethyl (1S,2S)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 88285500
2-(Ethoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 64974031
2-(Methoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 64974160
2-(2-Methoxyethoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 82706087
2-(2-Methylpropoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 82706464
2-(Cyclopentyloxycarbamoyl)cyclopropane-1-carboxylic acid
CID 83228700
cis-(1S,2R)-2-(methoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 105639020
cis-(1S,2R)-2-(ethoxycarbamoyl)cyclopropane-1-carboxylic acid
CID 105639028

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid (CID 82706371) is 2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)NOCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is KGZPHZBVXNYCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO4/c8-7(9,10)2-15-11-5(12)3-1-4(3)6(13)14/h3-4H,1-2H2,(H,11,12)(H,13,14).
What are the key properties of 2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid?
2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 227.14 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxycarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 82706371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).