4-amino-2,3,6-trifluoro-5-methoxybenzoic acid

C8H6F3NO3 — CID 174602610

IUPAC4-amino-2,3,6-trifluoro-5-methoxybenzoic acid
SMILESCOc1c(N)c(F)c(F)c(C(=O)O)c1F
InChIInChI=1S/C8H6F3NO3/c1-15-7-4(10)2(8(13)14)3(9)5(11)6(7)12/h12H2,1H3,(H,13,14)
InChIKeyCPMZGSLYYPZFJP-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.39
Rot. Bonds2

About 4-amino-2,3,6-trifluoro-5-methoxybenzoic acid

4-amino-2,3,6-trifluoro-5-methoxybenzoic acid (PubChem CID 174602610) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 4-amino-2,3,6-trifluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-amino-2,3,6-trifluoro-5-methoxybenzoic acid
PubChem CID174602610
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name4-amino-2,3,6-trifluoro-5-methoxybenzoic acid
SMILESCOc1c(N)c(F)c(F)c(C(=O)O)c1F
InChIInChI=1S/C8H6F3NO3/c1-15-7-4(10)2(8(13)14)3(9)5(11)6(7)12/h12H2,1H3,(H,13,14)
InChIKeyCPMZGSLYYPZFJP-UHFFFAOYSA-N
XLogP1.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,5,6-trifluoro-4-methoxybenzoic acid
CID 174567363
2-amino-3,4,5,6-tetrafluorobenzoic acid
CID 139081576
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2-acetyl-4-amino-3,5,6-trifluorobenzoic acid
CID 139669187
3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid
CID 84669828
2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
CID 174494809
6-amino-4-fluoro-2,3-dimethoxybenzoic acid
CID 84783720
2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid
CID 23284714
1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
CID 139985877
2,3,4,5,6-pentamethoxybenzoic acid
CID 623385
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3,6-trifluoro-5-methoxybenzoic acid?
The IUPAC name of 4-amino-2,3,6-trifluoro-5-methoxybenzoic acid (CID 174602610) is 4-amino-2,3,6-trifluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-amino-2,3,6-trifluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-amino-2,3,6-trifluoro-5-methoxybenzoic acid is COc1c(N)c(F)c(F)c(C(=O)O)c1F.
What is the InChIKey of 4-amino-2,3,6-trifluoro-5-methoxybenzoic acid?
The InChIKey is CPMZGSLYYPZFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-15-7-4(10)2(8(13)14)3(9)5(11)6(7)12/h12H2,1H3,(H,13,14).
What are the key properties of 4-amino-2,3,6-trifluoro-5-methoxybenzoic acid?
4-amino-2,3,6-trifluoro-5-methoxybenzoic acid has a molecular weight of 221.13 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3,6-trifluoro-5-methoxybenzoic acid is sourced from PubChem (CID 174602610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).