2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid

C16H21F3N2O2 — CID 159866022

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
SMILESCCN1CCN(Cc2ccc(CC(=O)O)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O2/c1-2-20-5-7-21(8-6-20)11-13-4-3-12(10-15(22)23)9-14(13)16(17,18)19/h3-4,9H,2,5-8,10-11H2,1H3,(H,22,23)
InChIKeyPSFNZUXXFYUSBM-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.47
Rot. Bonds5

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 159866022) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
PubChem CID159866022
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
SMILESCCN1CCN(Cc2ccc(CC(=O)O)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O2/c1-2-20-5-7-21(8-6-20)11-13-4-3-12(10-15(22)23)9-14(13)16(17,18)19/h3-4,9H,2,5-8,10-11H2,1H3,(H,22,23)
InChIKeyPSFNZUXXFYUSBM-UHFFFAOYSA-N
XLogP2.47
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid (CID 159866022) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid is CCN1CCN(Cc2ccc(CC(=O)O)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is PSFNZUXXFYUSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-2-20-5-7-21(8-6-20)11-13-4-3-12(10-15(22)23)9-14(13)16(17,18)19/h3-4,9H,2,5-8,10-11H2,1H3,(H,22,23).
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 330.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 159866022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).