(1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C10H13F2NO3 — CID 104962620

IUPAC(1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC(F)F
InChIInChI=1S/C10H13F2NO3/c11-8(12)5-13-9(14)6-3-1-2-4-7(6)10(15)16/h1-2,6-8H,3-5H2,(H,13,14)(H,15,16)/t6-,7+/m1/s1
InChIKeyQXXXXSMXEABDJG-RQJHMYQMSA-N
MW233.21 g/mol
LogP1.03
Rot. Bonds4

About (1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962620) has the molecular formula C10H13F2NO3 and a molecular weight of 233.21 g/mol. Its IUPAC name is (1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962620
Molecular FormulaC10H13F2NO3
Molecular Weight233.21 g/mol
Exact Mass233.09
IUPAC Name(1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC(F)F
InChIInChI=1S/C10H13F2NO3/c11-8(12)5-13-9(14)6-3-1-2-4-7(6)10(15)16/h1-2,6-8H,3-5H2,(H,13,14)(H,15,16)/t6-,7+/m1/s1
InChIKeyQXXXXSMXEABDJG-RQJHMYQMSA-N
XLogP1.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 51.03
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 (1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962620) is (1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCC(F)F.
What is the InChIKey of (1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QXXXXSMXEABDJG-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H13F2NO3/c11-8(12)5-13-9(14)6-3-1-2-4-7(6)10(15)16/h1-2,6-8H,3-5H2,(H,13,14)(H,15,16)/t6-,7+/m1/s1.
What are the key properties of (1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 233.21 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(2,2-difluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).