2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate

C15H10Cl4FNO4 — CID 162087567

IUPAC2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate
SMILESCOC(=O)c1c(Cl)cc(N)cc1Cl.O=C(O)c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C8H7Cl2NO2.C7H3Cl2FO2/c1-13-8(12)7-5(9)2-4(11)3-6(7)10;8-4-1-3(10)2-5(9)6(4)7(11)12/h2-3H,11H2,1H3;1-2H,(H,11,12)
InChIKeyZDEDEHQKPSOMLB-UHFFFAOYSA-N
MW429.06 g/mol
LogP5.19
Rot. Bonds2

About 2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate

2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate (PubChem CID 162087567) has the molecular formula C15H10Cl4FNO4 and a molecular weight of 429.06 g/mol. Its IUPAC name is 2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate.

Molecular Properties

Compound Name2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate
PubChem CID162087567
Molecular FormulaC15H10Cl4FNO4
Molecular Weight429.06 g/mol
Exact Mass426.93
IUPAC Name2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate
SMILESCOC(=O)c1c(Cl)cc(N)cc1Cl.O=C(O)c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C8H7Cl2NO2.C7H3Cl2FO2/c1-13-8(12)7-5(9)2-4(11)3-6(7)10;8-4-1-3(10)2-5(9)6(4)7(11)12/h2-3H,11H2,1H3;1-2H,(H,11,12)
InChIKeyZDEDEHQKPSOMLB-UHFFFAOYSA-N
XLogP5.19
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.06
LogP ≤ 55.19
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

2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
CID 159853083
methyl 4-amino-2-chloro-6-methylbenzoate;methyl 2,6-dichloro-4-nitrobenzoate
CID 160953630
methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
methyl 2,3-dichloro-5-fluorobenzoate
CID 121228327
ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate
CID 171788019
methyl 2,6-dichloro-4-(hydroxymethyl)benzoate
CID 66712920
methyl 3-amino-2,6-dichloro-4-methylbenzoate
CID 58277770
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
propan-2-yl 2-amino-6-chloro-4-fluorobenzoate
CID 81040826
methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate
CID 130486593
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
methyl 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate?
The IUPAC name of 2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate (CID 162087567) is 2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate.
What is the SMILES notation for 2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate?
The canonical SMILES for 2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate is COC(=O)c1c(Cl)cc(N)cc1Cl.O=C(O)c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate?
The InChIKey is ZDEDEHQKPSOMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2.C7H3Cl2FO2/c1-13-8(12)7-5(9)2-4(11)3-6(7)10;8-4-1-3(10)2-5(9)6(4)7(11)12/h2-3H,11H2,1H3;1-2H,(H,11,12).
What are the key properties of 2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate?
2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate has a molecular weight of 429.06 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate is sourced from PubChem (CID 162087567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).