3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C11H16F3NO3S — CID 113357627

IUPAC3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3S/c12-11(13,14)19-5-4-15-9(16)7-2-1-3-8(6-7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)
InChIKeyWUIDEELWNZAXNH-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.25
Rot. Bonds5

About 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 113357627) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID113357627
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C11H16F3NO3S/c12-11(13,14)19-5-4-15-9(16)7-2-1-3-8(6-7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)
InChIKeyWUIDEELWNZAXNH-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3,3,3-Trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 88611489
4-[[2-(Acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid
CID 88611507
2-[1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclohexyl]acetic acid
CID 43235051
3-(2,2,2-Trifluoroethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 55235590
3-(3,3,3-Trifluoropropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 55236954
2-[1-[2-Oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid
CID 63225998
5-[[3-(Trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 78980893
4-Methyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 82012800
2-Methyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]pentanoic acid
CID 104682665
3-(4,4,4-Trifluorobutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 105945796
2-[1-[2-Oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclopentyl]acetic acid
CID 106426705
2-[1-[2-Oxo-2-[2-(trifluoromethylsulfanyl)ethylamino]ethyl]cyclohexyl]acetic acid
CID 106426717

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 113357627) is 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(C(=O)NCCSC(F)(F)F)C1.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is WUIDEELWNZAXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3S/c12-11(13,14)19-5-4-15-9(16)7-2-1-3-8(6-7)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113357627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).