(1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C11H15F2NO3 — CID 104962743

IUPAC(1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CC(F)F)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C11H15F2NO3/c1-14(6-9(12)13)10(15)7-4-2-3-5-8(7)11(16)17/h2-3,7-9H,4-6H2,1H3,(H,16,17)/t7-,8+/m1/s1
InChIKeyPBORJLWAMUBNFS-SFYZADRCSA-N
MW247.24 g/mol
LogP1.38
Rot. Bonds4

About (1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962743) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is (1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962743
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Name(1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CC(F)F)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C11H15F2NO3/c1-14(6-9(12)13)10(15)7-4-2-3-5-8(7)11(16)17/h2-3,7-9H,4-6H2,1H3,(H,16,17)/t7-,8+/m1/s1
InChIKeyPBORJLWAMUBNFS-SFYZADRCSA-N
XLogP1.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(Pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 645904
6-[(Dibutylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 2884884
6-(Pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
6-(Diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 21948
6-(4-Methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 3148332
6-(Azepan-1-ylcarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 4427865
5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 45792453
6-[3-(2-Fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 22960032
(1S,6R)-6-(2,5-dihydropyrrole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 44207112
6-(2,2,2-Trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396579
(3aS,4R,5R,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893079
(3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893081

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962743) is (1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(CC(F)F)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PBORJLWAMUBNFS-SFYZADRCSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-14(6-9(12)13)10(15)7-4-2-3-5-8(7)11(16)17/h2-3,7-9H,4-6H2,1H3,(H,16,17)/t7-,8+/m1/s1.
What are the key properties of (1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 247.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).