2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid

C15H20ClFN2O2 — CID 83978431

IUPAC2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid
SMILESCCN1CCN(C(C(=O)O)c2c(F)cccc2Cl)CC1C
InChIInChI=1S/C15H20ClFN2O2/c1-3-18-7-8-19(9-10(18)2)14(15(20)21)13-11(16)5-4-6-12(13)17/h4-6,10,14H,3,7-9H2,1-2H3,(H,20,21)
InChIKeyMTCVYQDAQNDUQN-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.63
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid

2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid (PubChem CID 83978431) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid
PubChem CID83978431
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid
SMILESCCN1CCN(C(C(=O)O)c2c(F)cccc2Cl)CC1C
InChIInChI=1S/C15H20ClFN2O2/c1-3-18-7-8-19(9-10(18)2)14(15(20)21)13-11(16)5-4-6-12(13)17/h4-6,10,14H,3,7-9H2,1-2H3,(H,20,21)
InChIKeyMTCVYQDAQNDUQN-UHFFFAOYSA-N
XLogP2.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83978415
2-(2-chloro-6-fluorophenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112539558
2-[2-(acetamidomethyl)morpholin-4-yl]-2-(2-chloro-6-fluorophenyl)acetic acid
CID 146134957
2-(2,6-dichlorophenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetic acid
CID 83977841
2-(2,6-dichlorophenyl)-2-(4-ethyl-2-methylpiperazin-1-yl)acetic acid
CID 83977850
2-(4-ethyl-3-methylpiperazin-1-yl)-1-phenylbutan-1-one
CID 63611147
2-(4-fluorophenyl)-2-[3-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 83978130
2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82120592
(4-ethyl-3-methylpiperazin-1-yl)-(2-fluoro-6-hydroxyphenyl)methanone
CID 104918307
2-(2-chloro-6-fluorophenyl)hexanoic acid
CID 175420483
2-(5-chloro-2-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanamine
CID 114843181
(2S)-2-(2-chloro-6-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)acetonitrile
CID 96519828

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid (CID 83978431) is 2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid is CCN1CCN(C(C(=O)O)c2c(F)cccc2Cl)CC1C.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid?
The InChIKey is MTCVYQDAQNDUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-3-18-7-8-19(9-10(18)2)14(15(20)21)13-11(16)5-4-6-12(13)17/h4-6,10,14H,3,7-9H2,1-2H3,(H,20,21).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid?
2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid has a molecular weight of 314.79 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 83978431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).