3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid

C12H19F3N2O3 — CID 62967578

IUPAC3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCN(CC(F)(F)F)CC2)CCOC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)8-17-4-2-16(3-5-17)7-11(10(18)19)1-6-20-9-11/h1-9H2,(H,18,19)
InChIKeyLDFCSKLVEQVVRI-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.66
Rot. Bonds4

About 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid

3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid (PubChem CID 62967578) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid
PubChem CID62967578
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(CN2CCN(CC(F)(F)F)CC2)CCOC1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)8-17-4-2-16(3-5-17)7-11(10(18)19)1-6-20-9-11/h1-9H2,(H,18,19)
InChIKeyLDFCSKLVEQVVRI-UHFFFAOYSA-N
XLogP0.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 62271590
CID 62271590
CID 62271963
CID 62271963
CID 62272148
CID 62272148
CID 62967587
CID 62967587
CID 63708194
CID 63708194
CID 65530494
CID 65530494
CID 65531849
CID 65531849
CID 65532814
CID 65532814
CID 116317743
CID 116317743
CID 55055458
CID 55055458

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid (CID 62967578) is 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid is O=C(O)C1(CN2CCN(CC(F)(F)F)CC2)CCOC1.
What is the InChIKey of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid?
The InChIKey is LDFCSKLVEQVVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)8-17-4-2-16(3-5-17)7-11(10(18)19)1-6-20-9-11/h1-9H2,(H,18,19).
What are the key properties of 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid?
3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 62967578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).