2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid

C10H10F3NO4 — CID 43380092

IUPAC2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OCC(F)(F)F
InChIInChI=1S/C10H10F3NO4/c1-17-7-3-6(14)5(9(15)16)2-8(7)18-4-10(11,12)13/h2-3H,4,14H2,1H3,(H,15,16)
InChIKeyCUCNNSNGOBALJH-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.92
Rot. Bonds4

About 2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid

2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 43380092) has the molecular formula C10H10F3NO4 and a molecular weight of 265.19 g/mol. Its IUPAC name is 2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID43380092
Molecular FormulaC10H10F3NO4
Molecular Weight265.19 g/mol
Exact Mass265.06
IUPAC Name2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCOc1cc(N)c(C(=O)O)cc1OCC(F)(F)F
InChIInChI=1S/C10H10F3NO4/c1-17-7-3-6(14)5(9(15)16)2-8(7)18-4-10(11,12)13/h2-3H,4,14H2,1H3,(H,15,16)
InChIKeyCUCNNSNGOBALJH-UHFFFAOYSA-N
XLogP1.92
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.92
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-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
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-methylpentoxy)benzoic acid
CID 62264681
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860
2-amino-4-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407191
5-fluoro-4-methoxy-2-(2,2,2-trifluoroethoxy)aniline
CID 63599497
2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium
CID 163991939

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid (CID 43380092) is 2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid is COc1cc(N)c(C(=O)O)cc1OCC(F)(F)F.
What is the InChIKey of 2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is CUCNNSNGOBALJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4/c1-17-7-3-6(14)5(9(15)16)2-8(7)18-4-10(11,12)13/h2-3H,4,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid?
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 265.19 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 43380092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).