2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate

C14H17F4NO3 — CID 695045

IUPAC2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(NC1CC1)[C@@H]1CC=CC[C@H]1C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H17F4NO3/c15-13(16)14(17,18)7-22-12(21)10-4-2-1-3-9(10)11(20)19-8-5-6-8/h1-2,8-10,13H,3-7H2,(H,19,20)/t9-,10-/m1/s1
InChIKeyYSAFKEYBEDCBKO-NXEZZACHSA-N
MW323.29 g/mol
LogP2.29
Rot. Bonds6

About 2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate

2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate (PubChem CID 695045) has the molecular formula C14H17F4NO3 and a molecular weight of 323.29 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
PubChem CID695045
Molecular FormulaC14H17F4NO3
Molecular Weight323.29 g/mol
Exact Mass323.11
IUPAC Name2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(NC1CC1)[C@@H]1CC=CC[C@H]1C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H17F4NO3/c15-13(16)14(17,18)7-22-12(21)10-4-2-1-3-9(10)11(20)19-8-5-6-8/h1-2,8-10,13H,3-7H2,(H,19,20)/t9-,10-/m1/s1
InChIKeyYSAFKEYBEDCBKO-NXEZZACHSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate (CID 695045) is 2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate is O=C(NC1CC1)[C@@H]1CC=CC[C@H]1C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is YSAFKEYBEDCBKO-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17F4NO3/c15-13(16)14(17,18)7-22-12(21)10-4-2-1-3-9(10)11(20)19-8-5-6-8/h1-2,8-10,13H,3-7H2,(H,19,20)/t9-,10-/m1/s1.
What are the key properties of 2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate?
2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 323.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 695045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).