6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C11H15F2NO4 — CID 106167963

IUPAC6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCC(F)(F)CO
InChIInChI=1S/C11H15F2NO4/c12-11(13,6-15)5-14-9(16)7-3-1-2-4-8(7)10(17)18/h1-2,7-8,15H,3-6H2,(H,14,16)(H,17,18)
InChIKeyGHVQVZYHJPUKFT-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.40
Rot. Bonds5

About 6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 106167963) has the molecular formula C11H15F2NO4 and a molecular weight of 263.24 g/mol. Its IUPAC name is 6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID106167963
Molecular FormulaC11H15F2NO4
Molecular Weight263.24 g/mol
Exact Mass263.10
IUPAC Name6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCC(F)(F)CO
InChIInChI=1S/C11H15F2NO4/c12-11(13,6-15)5-14-9(16)7-3-1-2-4-8(7)10(17)18/h1-2,7-8,15H,3-6H2,(H,14,16)(H,17,18)
InChIKeyGHVQVZYHJPUKFT-UHFFFAOYSA-N
XLogP0.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
6-Allylcarbamoyl-cyclohex-3-enecarboxylic acid
CID 350821
6-(2,2,2-Trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396579
6-[Methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60891176
6-[2-Hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60951681
6-(3,3,3-Trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 63226613
6-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 63828896
(1S,6R)-6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 93034388
6-[2-(2,2-Difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103090699
(1S,6R)-6-(5,5,5-trifluoropentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103837153
N-(2,2-difluoro-3-hydroxypropyl)cyclohex-3-ene-1-carboxamide
CID 104857134
(1S,6R)-6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962065

Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 106167963) is 6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCC(F)(F)CO.
What is the InChIKey of 6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is GHVQVZYHJPUKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO4/c12-11(13,6-15)5-14-9(16)7-3-1-2-4-8(7)10(17)18/h1-2,7-8,15H,3-6H2,(H,14,16)(H,17,18).
What are the key properties of 6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 263.24 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 106167963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).