1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid

C12H18F3NO3S — CID 120539557

IUPAC1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CSCC(F)(F)F)C1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18F3NO3S/c1-16(9(17)7-20-8-12(13,14)15)11(10(18)19)5-3-2-4-6-11/h2-8H2,1H3,(H,18,19)
InChIKeyAOPFLAMOKNIMMW-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.53
Rot. Bonds5

About 1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid

1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120539557) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120539557
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CSCC(F)(F)F)C1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18F3NO3S/c1-16(9(17)7-20-8-12(13,14)15)11(10(18)19)5-3-2-4-6-11/h2-8H2,1H3,(H,18,19)
InChIKeyAOPFLAMOKNIMMW-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]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

Related Compounds

1-[[2-(2,2,2-Trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120512705
4-Methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120529980
1-[Methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120540414
1-[Methyl(4,4,4-trifluorobutanoyl)amino]cyclohexane-1-carboxylic acid
CID 120540447
1-[(4,4-Difluorocyclohexanecarbonyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120540468
1-[[2-(Trifluoromethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 121837400
1-[Methyl-(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 121912635
4-Methyl-1-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]piperidine-2-carboxylic acid
CID 121957899
1-(2,2,2-trifluoro-N-methylacetamido)cyclohexane-1-carboxylic acid
CID 130573712
2-[1-[(2-Tert-butylsulfanylacetyl)-methylamino]cyclohexyl]acetic acid
CID 65238137
2-[1-[Methyl-(2-propan-2-ylsulfanylacetyl)amino]cyclohexyl]acetic acid
CID 65238287
1-[Methyl-(2-methyl-3-methylsulfanylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 120539355

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 120539557) is 1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid is CN(C(=O)CSCC(F)(F)F)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AOPFLAMOKNIMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3S/c1-16(9(17)7-20-8-12(13,14)15)11(10(18)19)5-3-2-4-6-11/h2-8H2,1H3,(H,18,19).
What are the key properties of 1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).