3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid

C10H15F3N2O3 — CID 55146543

IUPAC3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NCC(F)(F)F)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C10H15F3N2O3/c11-10(12,13)5-14-9(18)15-7-3-1-2-6(4-7)8(16)17/h6-7H,1-5H2,(H,16,17)(H2,14,15,18)
InChIKeyZGQPKOHPIMSYDM-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.49
Rot. Bonds3

About 3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid

3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 55146543) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID55146543
Molecular FormulaC10H15F3N2O3
Molecular Weight268.23 g/mol
Exact Mass268.10
IUPAC Name3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NCC(F)(F)F)NC1CCCC(C(=O)O)C1
InChIInChI=1S/C10H15F3N2O3/c11-10(12,13)5-14-9(18)15-7-3-1-2-6(4-7)8(16)17/h6-7H,1-5H2,(H,16,17)(H2,14,15,18)
InChIKeyZGQPKOHPIMSYDM-UHFFFAOYSA-N
XLogP1.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 55146543) is 3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid is O=C(NCC(F)(F)F)NC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ZGQPKOHPIMSYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O3/c11-10(12,13)5-14-9(18)15-7-3-1-2-6(4-7)8(16)17/h6-7H,1-5H2,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 268.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55146543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).