2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid

C16H21F3N2O4 — CID 134697714

IUPAC2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid
SMILESCOc1cccc(OC)c1C(C(=O)O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O4/c1-24-11-4-3-5-12(25-2)13(11)14(15(22)23)21-8-6-20(7-9-21)10-16(17,18)19/h3-5,14H,6-10H2,1-2H3,(H,22,23)
InChIKeyLOEIGSBIQXHOLG-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.01
Rot. Bonds6

About 2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid

2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid (PubChem CID 134697714) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid
PubChem CID134697714
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Name2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid
SMILESCOc1cccc(OC)c1C(C(=O)O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O4/c1-24-11-4-3-5-12(25-2)13(11)14(15(22)23)21-8-6-20(7-9-21)10-16(17,18)19/h3-5,14H,6-10H2,1-2H3,(H,22,23)
InChIKeyLOEIGSBIQXHOLG-UHFFFAOYSA-N
XLogP2.01
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid (CID 134697714) is 2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid is COc1cccc(OC)c1C(C(=O)O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid?
The InChIKey is LOEIGSBIQXHOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-24-11-4-3-5-12(25-2)13(11)14(15(22)23)21-8-6-20(7-9-21)10-16(17,18)19/h3-5,14H,6-10H2,1-2H3,(H,22,23).
What are the key properties of 2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid?
2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid has a molecular weight of 362.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 134697714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).