2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid

C11H13FN2O3 — CID 83205952

IUPAC2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid
SMILESNc1c(F)ccc(NC2CCOC2)c1C(=O)O
InChIInChI=1S/C11H13FN2O3/c12-7-1-2-8(9(10(7)13)11(15)16)14-6-3-4-17-5-6/h1-2,6,14H,3-5,13H2,(H,15,16)
InChIKeyRNUWPBCAHZPLAI-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.31
Rot. Bonds3

About 2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid

2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid (PubChem CID 83205952) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid
PubChem CID83205952
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid
SMILESNc1c(F)ccc(NC2CCOC2)c1C(=O)O
InChIInChI=1S/C11H13FN2O3/c12-7-1-2-8(9(10(7)13)11(15)16)14-6-3-4-17-5-6/h1-2,6,14H,3-5,13H2,(H,15,16)
InChIKeyRNUWPBCAHZPLAI-UHFFFAOYSA-N
XLogP1.31
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-fluoro-6-[(4-methylcyclohexyl)amino]benzoic acid
CID 83215411
2-amino-6-[(4-ethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 83215667
2-fluoro-1-N-(oxolan-3-yl)benzene-1,4-diamine
CID 80716587
4-chloro-2-(oxolan-3-ylamino)benzoic acid
CID 80716241
4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid
CID 80713505
2-amino-6-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzoic acid
CID 83215255
2-amino-3-(oxolan-3-ylamino)benzamide
CID 115546663
N-(2-fluorophenyl)oxolan-3-amine
CID 63332099
2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid
CID 106003908
3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 80712561
2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid
CID 83207097
2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 114017848

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid (CID 83205952) is 2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid is Nc1c(F)ccc(NC2CCOC2)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid?
The InChIKey is RNUWPBCAHZPLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c12-7-1-2-8(9(10(7)13)11(15)16)14-6-3-4-17-5-6/h1-2,6,14H,3-5,13H2,(H,15,16).
What are the key properties of 2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid?
2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid has a molecular weight of 240.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid is sourced from PubChem (CID 83205952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).