2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid

C14H18FNO3 — CID 79510932

IUPAC2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
SMILESCN1CCCC1CCOc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H18FNO3/c1-16-8-3-4-10(16)7-9-19-12-6-2-5-11(15)13(12)14(17)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,17,18)
InChIKeyYRKSCTCARAAFOF-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.39
Rot. Bonds5

About 2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid

2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid (PubChem CID 79510932) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
PubChem CID79510932
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
SMILESCN1CCCC1CCOc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H18FNO3/c1-16-8-3-4-10(16)7-9-19-12-6-2-5-11(15)13(12)14(17)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,17,18)
InChIKeyYRKSCTCARAAFOF-UHFFFAOYSA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107014133
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
1-methyl-2-[2-(2-methylphenoxy)ethyl]pyrrolidine
CID 23339324
ethane;2-fluoro-6-propoxybenzoic acid
CID 142472968
1-methyl-2-[2-(2-methylsulfanylphenoxy)ethyl]pyrrolidine
CID 23339554
ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 115547213
[2-bromo-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methanamine
CID 114879953
2-chloro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
CID 104835031
2-fluoro-6-(2-methylsulfanylethoxy)benzoic acid
CID 107013890
2-[(2,3-difluorophenoxy)methyl]-1-methylpyrrolidine;hydrochloride
CID 19002688
2-methyl-3-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyridine
CID 70084803
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid?
The IUPAC name of 2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid (CID 79510932) is 2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid is CN1CCCC1CCOc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid?
The InChIKey is YRKSCTCARAAFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-16-8-3-4-10(16)7-9-19-12-6-2-5-11(15)13(12)14(17)18/h2,5-6,10H,3-4,7-9H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid?
2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 79510932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).