4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid

C11H16F3NO3S — CID 88611489

IUPAC4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C(CS)C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO3S/c12-11(13,14)8(5-19)9(16)15-7-3-1-6(2-4-7)10(17)18/h6-8,19H,1-5H2,(H,15,16)(H,17,18)
InChIKeyIVVBWVOHKQWZPF-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.85
Rot. Bonds4

About 4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid

4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 88611489) has the molecular formula C11H16F3NO3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID88611489
Molecular FormulaC11H16F3NO3S
Molecular Weight299.31 g/mol
Exact Mass299.08
IUPAC Name4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)C(CS)C(F)(F)F)CC1
InChIInChI=1S/C11H16F3NO3S/c12-11(13,14)8(5-19)9(16)15-7-3-1-6(2-4-7)10(17)18/h6-8,19H,1-5H2,(H,15,16)(H,17,18)
InChIKeyIVVBWVOHKQWZPF-UHFFFAOYSA-N
XLogP1.85
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid (CID 88611489) is 4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)C(CS)C(F)(F)F)CC1.
What is the InChIKey of 4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IVVBWVOHKQWZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3S/c12-11(13,14)8(5-19)9(16)15-7-3-1-6(2-4-7)10(17)18/h6-8,19H,1-5H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid?
4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 299.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 88611489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).