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

C12H18F3NO3S — CID 120529980

IUPAC4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CSCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H18F3NO3S/c1-8-2-4-11(5-3-8,10(18)19)16-9(17)6-20-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyCOAXDDCYRZIUDB-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.43
Rot. Bonds5

About 4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid

4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120529980) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120529980
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)CSCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H18F3NO3S/c1-8-2-4-11(5-3-8,10(18)19)16-9(17)6-20-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyCOAXDDCYRZIUDB-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530428
3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]thiolane-3-carboxylic acid
CID 120531361
1-(butanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43163089
4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43172601
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
1-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 61161377
1-[(2-methoxy-2-methylpropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 103018203
4-methyl-1-[(3-methylpyrrolidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63141596
1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 65042943
4-methyl-1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63958332
1-[[2-(butan-2-ylamino)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 61161182
1-[(2-butan-2-yloxyacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 120530092

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 120529980) is 4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)CSCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is COAXDDCYRZIUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3S/c1-8-2-4-11(5-3-8,10(18)19)16-9(17)6-20-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid?
4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120529980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).