2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid

C13H17FN2O3 — CID 83214753

IUPAC2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESNc1c(F)ccc(OCCN2CCCC2)c1C(=O)O
InChIInChI=1S/C13H17FN2O3/c14-9-3-4-10(11(12(9)15)13(17)18)19-8-7-16-5-1-2-6-16/h3-4H,1-2,5-8,15H2,(H,17,18)
InChIKeyDBNAIBRXPPHVEO-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.58
Rot. Bonds5

About 2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid

2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid (PubChem CID 83214753) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid
PubChem CID83214753
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid
SMILESNc1c(F)ccc(OCCN2CCCC2)c1C(=O)O
InChIInChI=1S/C13H17FN2O3/c14-9-3-4-10(11(12(9)15)13(17)18)19-8-7-16-5-1-2-6-16/h3-4H,1-2,5-8,15H2,(H,17,18)
InChIKeyDBNAIBRXPPHVEO-UHFFFAOYSA-N
XLogP1.58
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22318837
4-fluoro-3-(2-piperidin-1-ylethoxy)aniline
CID 139983014
2,6-dichloro-3-(2-pyrrolidin-1-ylethoxy)benzoic acid;hydrochloride
CID 67768016
4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 82796589
4-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 62376118
[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-phenylmethanol
CID 23553272
1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid
CID 2943940
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
1-[3-amino-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-methylpropan-1-one
CID 82064319
2-amino-3-(cyclopropylmethoxy)-6-fluorobenzoic acid
CID 103586472
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82916897
3-amino-N-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 82070469

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid (CID 83214753) is 2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid is Nc1c(F)ccc(OCCN2CCCC2)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid?
The InChIKey is DBNAIBRXPPHVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-9-3-4-10(11(12(9)15)13(17)18)19-8-7-16-5-1-2-6-16/h3-4H,1-2,5-8,15H2,(H,17,18).
What are the key properties of 2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid?
2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzoic acid is sourced from PubChem (CID 83214753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).