6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H17F2NO4 — CID 103090699

IUPAC6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCOCC(F)F
InChIInChI=1S/C12H17F2NO4/c13-10(14)7-19-6-5-15-11(16)8-3-1-2-4-9(8)12(17)18/h1-2,8-10H,3-7H2,(H,15,16)(H,17,18)
InChIKeyDXFUFJAVIIXRKD-UHFFFAOYSA-N
MW277.27 g/mol
LogP1.05
Rot. Bonds7

About 6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 103090699) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is 6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID103090699
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Name6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCOCC(F)F
InChIInChI=1S/C12H17F2NO4/c13-10(14)7-19-6-5-15-11(16)8-3-1-2-4-9(8)12(17)18/h1-2,8-10H,3-7H2,(H,15,16)(H,17,18)
InChIKeyDXFUFJAVIIXRKD-UHFFFAOYSA-N
XLogP1.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-Tetrafluoropropyl 6-[(tetrahydrofuran-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4235958
2,2,3,3-Tetrafluoropropyl 6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 4554215
2,2,3,3-tetrafluoropropyl (1R,6S)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 695042
2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 695045
2,2,3,3-tetrafluoropropyl (1S,6S)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 695046
2,2,3,3-tetrafluoropropyl (1S,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 695051
2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 1521698
2,2,3,3-tetrafluoropropyl (1R,6R)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 6559155
2,2,3,3-tetrafluoropropyl (1R,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7250619
2,2,3,3-tetrafluoropropyl (1S,6R)-6-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 11892311
2,2,3,3-tetrafluoropropyl (1S,6R)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 11892312
2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 11892313

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 103090699) is 6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCCOCC(F)F.
What is the InChIKey of 6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DXFUFJAVIIXRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4/c13-10(14)7-19-6-5-15-11(16)8-3-1-2-4-9(8)12(17)18/h1-2,8-10H,3-7H2,(H,15,16)(H,17,18).
What are the key properties of 6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 277.27 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 103090699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).