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

C12H18F3NO4 — CID 103205912

IUPAC3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)COCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C12H18F3NO4/c1-8-3-2-4-11(5-8,10(18)19)16-9(17)6-20-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyODUGMNAPUZWSCU-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.72
Rot. Bonds5

About 3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid

3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 103205912) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID103205912
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)COCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C12H18F3NO4/c1-8-3-2-4-11(5-8,10(18)19)16-9(17)6-20-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyODUGMNAPUZWSCU-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(butanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 61289591
3-methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63227547
1-[(2-tert-butylsulfanylacetyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61290328
1-[[2-(1-aminocyclobutyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 79853770
1-(4-methoxypentanoylamino)-3-methylcyclohexane-1-carboxylic acid
CID 113382104
1-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291087
1-[(2-methoxy-2-oxoethyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 114990677
3-methyl-1-[[2-(oxolan-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 65157180
1-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 114991619
1-(tert-butylamino)-3-methylcyclohexane-1-carboxylic acid
CID 82236337
1-[[2-(ethylamino)-2-methylpropanoyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 55121392
1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylcyclohexane-1-carboxylic acid
CID 61295025

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid (CID 103205912) is 3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)COCC(F)(F)F)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ODUGMNAPUZWSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-8-3-2-4-11(5-8,10(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 3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid?
3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103205912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).