4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid

C13H18F3NO4S — CID 88611507

IUPAC4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)SCC(C(=O)NC1CCC(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C13H18F3NO4S/c1-7(18)22-6-10(13(14,15)16)11(19)17-9-4-2-8(3-5-9)12(20)21/h8-10H,2-6H2,1H3,(H,17,19)(H,20,21)
InChIKeyAVRLOBWBSVTXGV-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.20
Rot. Bonds5

About 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid

4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 88611507) has the molecular formula C13H18F3NO4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID88611507
Molecular FormulaC13H18F3NO4S
Molecular Weight341.35 g/mol
Exact Mass341.09
IUPAC Name4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)SCC(C(=O)NC1CCC(C(=O)O)CC1)C(F)(F)F
InChIInChI=1S/C13H18F3NO4S/c1-7(18)22-6-10(13(14,15)16)11(19)17-9-4-2-8(3-5-9)12(20)21/h8-10H,2-6H2,1H3,(H,17,19)(H,20,21)
InChIKeyAVRLOBWBSVTXGV-UHFFFAOYSA-N
XLogP2.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', '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-(Trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 14788218
4-(3,3,3-Trifluoropropanoylamino)cyclohexane-1-carboxylic acid
CID 60809511
4-(4,4,4-Trifluorobutanoylamino)cyclohexane-1-carboxylic acid
CID 65712693
5-[(4,4-Difluorocyclohexanecarbonyl)amino]hexanoic acid
CID 82855043
4-[(2,2-Difluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 103513164
4-[2-(Trifluoromethylsulfanyl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106431383
3-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 113357627
5-[(3,3-Difluorocyclohexanecarbonyl)amino]hexanoic acid
CID 114226231
4-[2-(Trifluoromethylsulfanyl)ethylamino]cyclohexane-1-carboxylic acid
CID 116616741
4-[[2-(Trifluoromethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229050
4-[(3,3,3-Trifluoro-2-methylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 120185591

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid (CID 88611507) is 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid is CC(=O)SCC(C(=O)NC1CCC(C(=O)O)CC1)C(F)(F)F.
What is the InChIKey of 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AVRLOBWBSVTXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4S/c1-7(18)22-6-10(13(14,15)16)11(19)17-9-4-2-8(3-5-9)12(20)21/h8-10H,2-6H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid?
4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 341.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 88611507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).