4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid

C11H17F3N2O3 — CID 16784083

IUPAC4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C11H17F3N2O3/c1-7-2-4-10(5-3-7,8(17)18)16-9(19)15-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyUTKOSIYTSOZNCF-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.88
Rot. Bonds3

About 4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid

4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 16784083) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID16784083
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C11H17F3N2O3/c1-7-2-4-10(5-3-7,8(17)18)16-9(19)15-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyUTKOSIYTSOZNCF-UHFFFAOYSA-N
XLogP1.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-{[(Propan-2-yl)carbamoyl]amino}cyclohexane-1-carboxylic acid
CID 16789773
2-(Carbamoylamino)-2-[4-(trifluoromethyl)cyclohexyl]acetic acid
CID 162362208
2-Methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16785408
1-(2,2,2-Trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16788400
1-(2,2,2-Trifluoroethylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 16794916
4-Methyl-1-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid
CID 43341456
4-Ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
CID 60998461
4-Propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
CID 60998832
4-Methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
CID 60998835
2-Cyclohexyl-2-(2,2,2-trifluoroethylcarbamoylamino)acetic acid
CID 61183620
4-Ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61183971
1-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61204771

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 16784083) is 4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)NCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is UTKOSIYTSOZNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-7-2-4-10(5-3-7,8(17)18)16-9(19)15-6-11(12,13)14/h7H,2-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 16784083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).