(1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C13H18F3NO3 — CID 103837153

IUPAC(1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO3/c14-13(15,16)7-3-4-8-17-11(18)9-5-1-2-6-10(9)12(19)20/h1-2,9-10H,3-8H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1
InChIKeySDCVXEFNLGQJOC-ZJUUUORDSA-N
MW293.29 g/mol
LogP2.50
Rot. Bonds6

About (1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 103837153) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is (1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID103837153
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name(1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C13H18F3NO3/c14-13(15,16)7-3-4-8-17-11(18)9-5-1-2-6-10(9)12(19)20/h1-2,9-10H,3-8H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1
InChIKeySDCVXEFNLGQJOC-ZJUUUORDSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 103837153) is (1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCCCC(F)(F)F.
What is the InChIKey of (1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SDCVXEFNLGQJOC-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18F3NO3/c14-13(15,16)7-3-4-8-17-11(18)9-5-1-2-6-10(9)12(19)20/h1-2,9-10H,3-8H2,(H,17,18)(H,19,20)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 293.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 103837153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).