4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid

C14H23F3N2O2 — CID 63075287

IUPAC4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C14H23F3N2O2/c1-10-2-3-11(13(20)21)12(8-10)19-6-4-18(5-7-19)9-14(15,16)17/h10-12H,2-9H2,1H3,(H,20,21)
InChIKeyOEJZGUMJNZPDBO-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.06
Rot. Bonds3

About 4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid

4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 63075287) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID63075287
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Name4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C14H23F3N2O2/c1-10-2-3-11(13(20)21)12(8-10)19-6-4-18(5-7-19)9-14(15,16)17/h10-12H,2-9H2,1H3,(H,20,21)
InChIKeyOEJZGUMJNZPDBO-UHFFFAOYSA-N
XLogP2.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid (CID 63075287) is 4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(N2CCN(CC(F)(F)F)CC2)C1.
What is the InChIKey of 4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OEJZGUMJNZPDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c1-10-2-3-11(13(20)21)12(8-10)19-6-4-18(5-7-19)9-14(15,16)17/h10-12H,2-9H2,1H3,(H,20,21).
What are the key properties of 4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid?
4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63075287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).