3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid

C11H18F3NO2S — CID 114123668

IUPAC3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid
SMILESCSC1CCCCC1NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO2S/c1-18-9-5-3-2-4-8(9)15-6-7(10(16)17)11(12,13)14/h7-9,15H,2-6H2,1H3,(H,16,17)
InChIKeyLVXYDFHGZACPRC-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.51
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid (PubChem CID 114123668) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid
PubChem CID114123668
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Name3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid
SMILESCSC1CCCCC1NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO2S/c1-18-9-5-3-2-4-8(9)15-6-7(10(16)17)11(12,13)14/h7-9,15H,2-6H2,1H3,(H,16,17)
InChIKeyLVXYDFHGZACPRC-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3,3,3-trifluoro-2-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]propanoic acid
CID 106362475
N-(2-methylpropyl)-2-methylsulfanylcyclopentan-1-amine
CID 103880670
2-[(cyclopentyloxyamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103262131
2,3-dimethyl-1-[(2-methylsulfanylcyclohexyl)amino]butan-2-ol
CID 103783162
N-(2,2-dimethylpropyl)-2-methylsulfanylcyclohexan-1-amine
CID 103779067
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine
CID 103931438
2-[(3-ethylpentan-3-ylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103253838
N-(cyclopentylmethyl)-2-methylsulfanylcyclohexan-1-amine
CID 115712400
3,3,3-trifluoro-2-[[(2-oxopiperidin-3-yl)amino]methyl]propanoic acid
CID 103248597
1-(4-chlorophenyl)-2-[(2-methylsulfanylcyclohexyl)amino]ethanol
CID 103776488
N-[(1R,2R)-2-methylsulfanylcyclooctyl]acetamide
CID 131884719
2-methylsulfanyl-N-propylcyclododecan-1-amine
CID 64628691

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid (CID 114123668) is 3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid is CSC1CCCCC1NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid?
The InChIKey is LVXYDFHGZACPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-18-9-5-3-2-4-8(9)15-6-7(10(16)17)11(12,13)14/h7-9,15H,2-6H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid has a molecular weight of 285.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(2-methylsulfanylcyclohexyl)amino]methyl]propanoic acid is sourced from PubChem (CID 114123668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).