2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid

C10H11F2NO4 — CID 54939430

IUPAC2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OCC(F)F
InChIInChI=1S/C10H11F2NO4/c1-16-7-3-6(13)5(10(14)15)2-8(7)17-4-9(11)12/h2-3,9H,4,13H2,1H3,(H,14,15)
InChIKeyNMVYZKZZVRCSLT-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.62
Rot. Bonds5

About 2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid

2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid (PubChem CID 54939430) has the molecular formula C10H11F2NO4 and a molecular weight of 247.20 g/mol. Its IUPAC name is 2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
PubChem CID54939430
Molecular FormulaC10H11F2NO4
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Name2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OCC(F)F
InChIInChI=1S/C10H11F2NO4/c1-16-7-3-6(13)5(10(14)15)2-8(7)17-4-9(11)12/h2-3,9H,4,13H2,1H3,(H,14,15)
InChIKeyNMVYZKZZVRCSLT-UHFFFAOYSA-N
XLogP1.62
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.62
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

2-amino-4-methoxy-5-(2-methylpentoxy)benzoic acid
CID 62264681
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
CID 60961608
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296
2-amino-4-methoxy-5-pentan-2-yloxybenzoic acid
CID 107895818
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium
CID 163991939
2-amino-5-[(2-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 43380062
2-amino-4,5-bis(trideuteriomethoxy)benzoic acid
CID 59662843

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid?
The IUPAC name of 2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid (CID 54939430) is 2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid.
What is the SMILES notation for 2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid?
The canonical SMILES for 2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid is COc1cc(N)c(C(=O)O)cc1OCC(F)F.
What is the InChIKey of 2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid?
The InChIKey is NMVYZKZZVRCSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4/c1-16-7-3-6(13)5(10(14)15)2-8(7)17-4-9(11)12/h2-3,9H,4,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid?
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid has a molecular weight of 247.20 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid is sourced from PubChem (CID 54939430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).