(1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide

C11H15F3N2O2 — CID 122572171

IUPAC(1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide
SMILESNC(=O)[C@@H]1CC=CC[C@H]1NC(=O)CCC(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c12-11(13,14)6-5-9(17)16-8-4-2-1-3-7(8)10(15)18/h1-2,7-8H,3-6H2,(H2,15,18)(H,16,17)/t7-,8-/m1/s1
InChIKeyPVWXTVCCVZUPLV-HTQZYQBOSA-N
MW264.25 g/mol
LogP1.27
Rot. Bonds4

About (1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide

(1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide (PubChem CID 122572171) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is (1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide
PubChem CID122572171
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name(1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide
SMILESNC(=O)[C@@H]1CC=CC[C@H]1NC(=O)CCC(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c12-11(13,14)6-5-9(17)16-8-4-2-1-3-7(8)10(15)18/h1-2,7-8H,3-6H2,(H2,15,18)(H,16,17)/t7-,8-/m1/s1
InChIKeyPVWXTVCCVZUPLV-HTQZYQBOSA-N
XLogP1.27
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide (CID 122572171) is (1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide is NC(=O)[C@@H]1CC=CC[C@H]1NC(=O)CCC(F)(F)F.
What is the InChIKey of (1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide?
The InChIKey is PVWXTVCCVZUPLV-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c12-11(13,14)6-5-9(17)16-8-4-2-1-3-7(8)10(15)18/h1-2,7-8H,3-6H2,(H2,15,18)(H,16,17)/t7-,8-/m1/s1.
What are the key properties of (1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide?
(1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide has a molecular weight of 264.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-(4,4,4-trifluorobutanoylamino)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 122572171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).