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

C13H21F3N2O3 — CID 62967587

IUPAC4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCN(CC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)10-18-5-3-17(4-6-18)9-12(11(19)20)1-7-21-8-2-12/h1-10H2,(H,19,20)
InChIKeyHTPZMJKPEVXBDL-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.05
Rot. Bonds4

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

4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid (PubChem CID 62967587) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid
PubChem CID62967587
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CN2CCN(CC(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)10-18-5-3-17(4-6-18)9-12(11(19)20)1-7-21-8-2-12/h1-10H2,(H,19,20)
InChIKeyHTPZMJKPEVXBDL-UHFFFAOYSA-N
XLogP1.05
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 55066957
CID 55066957
CID 62390483
CID 62390483
CID 62390659
CID 62390659
CID 62390835
CID 62390835
CID 62392740
CID 62392740
CID 62967578
CID 62967578
CID 65530690
CID 65530690
CID 65532237
CID 65532237
CID 65533006
CID 65533006
CID 115049100
CID 115049100
CID 116317745
CID 116317745
CID 55066716
CID 55066716

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid (CID 62967587) is 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid is O=C(O)C1(CN2CCN(CC(F)(F)F)CC2)CCOCC1.
What is the InChIKey of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is HTPZMJKPEVXBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c14-13(15,16)10-18-5-3-17(4-6-18)9-12(11(19)20)1-7-21-8-2-12/h1-10H2,(H,19,20).
What are the key properties of 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid?
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62967587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).