2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid

C13H16ClFN2O2 — CID 83978415

IUPAC2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCC1CN(C(C(=O)O)c2c(F)cccc2Cl)CCN1
InChIInChI=1S/C13H16ClFN2O2/c1-8-7-17(6-5-16-8)12(13(18)19)11-9(14)3-2-4-10(11)15/h2-4,8,12,16H,5-7H2,1H3,(H,18,19)
InChIKeyNYGTUBDIFJSZNB-UHFFFAOYSA-N
MW286.73 g/mol
LogP1.90
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid

2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid (PubChem CID 83978415) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
PubChem CID83978415
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
SMILESCC1CN(C(C(=O)O)c2c(F)cccc2Cl)CCN1
InChIInChI=1S/C13H16ClFN2O2/c1-8-7-17(6-5-16-8)12(13(18)19)11-9(14)3-2-4-10(11)15/h2-4,8,12,16H,5-7H2,1H3,(H,18,19)
InChIKeyNYGTUBDIFJSZNB-UHFFFAOYSA-N
XLogP1.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid
CID 83978431
2-(3-bromophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979771
2-(3-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83977931
2-[2-(acetamidomethyl)morpholin-4-yl]-2-(2-chloro-6-fluorophenyl)acetic acid
CID 146134957
2-(3-methylpiperazin-1-yl)-2-pyridin-2-ylacetic acid
CID 83980090
2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979858
2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979245
2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82120592
2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid
CID 83977841
1-[bis(4-chlorophenyl)methyl]-3-methylpiperazine;methanol
CID 170615369
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391
(2S)-2-(2-fluorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-2-morpholin-4-ylethanone
CID 124591150

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid (CID 83978415) is 2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid is CC1CN(C(C(=O)O)c2c(F)cccc2Cl)CCN1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
The InChIKey is NYGTUBDIFJSZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-8-7-17(6-5-16-8)12(13(18)19)11-9(14)3-2-4-10(11)15/h2-4,8,12,16H,5-7H2,1H3,(H,18,19).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid?
2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid has a molecular weight of 286.73 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83978415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).