4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid

C8H7ClFNO3 — CID 155684201

IUPAC4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)c(Cl)c1N
InChIInChI=1S/C8H7ClFNO3/c1-14-4-2-3(8(12)13)6(10)5(9)7(4)11/h2H,11H2,1H3,(H,12,13)
InChIKeyMIJQXOYSTTYMOV-UHFFFAOYSA-N
MW219.60 g/mol
LogP1.77
Rot. Bonds2

About 4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid

4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid (PubChem CID 155684201) has the molecular formula C8H7ClFNO3 and a molecular weight of 219.60 g/mol. Its IUPAC name is 4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid
PubChem CID155684201
Molecular FormulaC8H7ClFNO3
Molecular Weight219.60 g/mol
Exact Mass219.01
IUPAC Name4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(F)c(Cl)c1N
InChIInChI=1S/C8H7ClFNO3/c1-14-4-2-3(8(12)13)6(10)5(9)7(4)11/h2H,11H2,1H3,(H,12,13)
InChIKeyMIJQXOYSTTYMOV-UHFFFAOYSA-N
XLogP1.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.60
LogP ≤ 51.77
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

3-amino-2-chloro-5-methoxy-4-methylbenzoic acid
CID 84681342
5-amino-3-chloro-2-fluoro-4-hydroxybenzoic acid
CID 84673726
2-amino-3-chloro-4,6-dimethoxybenzoic acid
CID 136575886
5-amino-2-fluoro-3,4-dimethoxybenzoic acid
CID 84680796
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid
CID 84669828
2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid
CID 157165383
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
2-chloro-3,6-difluoro-4-methoxyaniline
CID 106701641
4,5-diamino-3-methoxynaphthalene-1,8-dicarboxylic acid
CID 142641729
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
4-chloro-2,3-difluoro-6-methoxyaniline
CID 170781389

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid (CID 155684201) is 4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)c(F)c(Cl)c1N.
What is the InChIKey of 4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid?
The InChIKey is MIJQXOYSTTYMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO3/c1-14-4-2-3(8(12)13)6(10)5(9)7(4)11/h2H,11H2,1H3,(H,12,13).
What are the key properties of 4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid?
4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid has a molecular weight of 219.60 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 155684201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).