(cyclopropanecarbonylamino) 2,2,2-trifluoroacetate

C6H6F3NO3 — CID 18329051

IUPAC(cyclopropanecarbonylamino) 2,2,2-trifluoroacetate
SMILESO=C(NOC(=O)C(F)(F)F)C1CC1
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)5(12)13-10-4(11)3-1-2-3/h3H,1-2H2,(H,10,11)
InChIKeyXCAACNSCBYTLDG-UHFFFAOYSA-N
MW197.11 g/mol
LogP0.53
Rot. Bonds1

About (cyclopropanecarbonylamino) 2,2,2-trifluoroacetate

(cyclopropanecarbonylamino) 2,2,2-trifluoroacetate (PubChem CID 18329051) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is (cyclopropanecarbonylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(cyclopropanecarbonylamino) 2,2,2-trifluoroacetate
PubChem CID18329051
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name(cyclopropanecarbonylamino) 2,2,2-trifluoroacetate
SMILESO=C(NOC(=O)C(F)(F)F)C1CC1
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)5(12)13-10-4(11)3-1-2-3/h3H,1-2H2,(H,10,11)
InChIKeyXCAACNSCBYTLDG-UHFFFAOYSA-N
XLogP0.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.53
H-Bond Donors ≤ 51
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 (cyclopropanecarbonylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (cyclopropanecarbonylamino) 2,2,2-trifluoroacetate (CID 18329051) is (cyclopropanecarbonylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (cyclopropanecarbonylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (cyclopropanecarbonylamino) 2,2,2-trifluoroacetate is O=C(NOC(=O)C(F)(F)F)C1CC1.
What is the InChIKey of (cyclopropanecarbonylamino) 2,2,2-trifluoroacetate?
The InChIKey is XCAACNSCBYTLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO3/c7-6(8,9)5(12)13-10-4(11)3-1-2-3/h3H,1-2H2,(H,10,11).
What are the key properties of (cyclopropanecarbonylamino) 2,2,2-trifluoroacetate?
(cyclopropanecarbonylamino) 2,2,2-trifluoroacetate has a molecular weight of 197.11 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclopropanecarbonylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 18329051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).