3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid

C14H11F2NO3 — CID 107077228

IUPAC3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid
SMILESNc1cccc(C(=O)O)c1OCc1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2NO3/c15-10-5-4-8(6-11(10)16)7-20-13-9(14(18)19)2-1-3-12(13)17/h1-6H,7,17H2,(H,18,19)
InChIKeyKNWRJXJMIBGCHL-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.82
Rot. Bonds4

About 3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid

3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid (PubChem CID 107077228) has the molecular formula C14H11F2NO3 and a molecular weight of 279.24 g/mol. Its IUPAC name is 3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid
PubChem CID107077228
Molecular FormulaC14H11F2NO3
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Name3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid
SMILESNc1cccc(C(=O)O)c1OCc1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2NO3/c15-10-5-4-8(6-11(10)16)7-20-13-9(14(18)19)2-1-3-12(13)17/h1-6H,7,17H2,(H,18,19)
InChIKeyKNWRJXJMIBGCHL-UHFFFAOYSA-N
XLogP2.82
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methoxy]-3-fluorobenzoic acid
CID 65124992
3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 103038113
2-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 61379650
3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492
3-amino-2-[(3,4-dichlorophenyl)methoxy]benzamide
CID 107873411
3-chloro-2-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878154
2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid
CID 115956053
3,4-difluoro-2-phenylmethoxybenzoic acid
CID 151244602
3-amino-2-[(5-bromothiophen-2-yl)methoxy]benzoic acid
CID 107077419
2-amino-6-[(4-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 107882860
3-amino-2-aminooxybenzoic acid
CID 54335840
2-[(2,6-difluorophenyl)methoxy]-3-fluorobenzoic acid
CID 114930307

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid?
The IUPAC name of 3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid (CID 107077228) is 3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid?
The canonical SMILES for 3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid is Nc1cccc(C(=O)O)c1OCc1ccc(F)c(F)c1.
What is the InChIKey of 3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid?
The InChIKey is KNWRJXJMIBGCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3/c15-10-5-4-8(6-11(10)16)7-20-13-9(14(18)19)2-1-3-12(13)17/h1-6H,7,17H2,(H,18,19).
What are the key properties of 3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid?
3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid has a molecular weight of 279.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3,4-difluorophenyl)methoxy]benzoic acid is sourced from PubChem (CID 107077228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).