methyl 6-amino-3-chloro-2,4-difluorobenzoate

C8H6ClF2NO2 — CID 139378115

IUPACmethyl 6-amino-3-chloro-2,4-difluorobenzoate
SMILESCOC(=O)c1c(N)cc(F)c(Cl)c1F
InChIInChI=1S/C8H6ClF2NO2/c1-14-8(13)5-4(12)2-3(10)6(9)7(5)11/h2H,12H2,1H3
InChIKeyQAJKNJOUWJOHLS-UHFFFAOYSA-N
MW221.59 g/mol
LogP1.99
Rot. Bonds1

About methyl 6-amino-3-chloro-2,4-difluorobenzoate

methyl 6-amino-3-chloro-2,4-difluorobenzoate (PubChem CID 139378115) has the molecular formula C8H6ClF2NO2 and a molecular weight of 221.59 g/mol. Its IUPAC name is methyl 6-amino-3-chloro-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 6-amino-3-chloro-2,4-difluorobenzoate
PubChem CID139378115
Molecular FormulaC8H6ClF2NO2
Molecular Weight221.59 g/mol
Exact Mass221.01
IUPAC Namemethyl 6-amino-3-chloro-2,4-difluorobenzoate
SMILESCOC(=O)c1c(N)cc(F)c(Cl)c1F
InChIInChI=1S/C8H6ClF2NO2/c1-14-8(13)5-4(12)2-3(10)6(9)7(5)11/h2H,12H2,1H3
InChIKeyQAJKNJOUWJOHLS-UHFFFAOYSA-N
XLogP1.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.59
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-3-chloro-2,4-difluorobenzoate?
The IUPAC name of methyl 6-amino-3-chloro-2,4-difluorobenzoate (CID 139378115) is methyl 6-amino-3-chloro-2,4-difluorobenzoate.
What is the SMILES notation for methyl 6-amino-3-chloro-2,4-difluorobenzoate?
The canonical SMILES for methyl 6-amino-3-chloro-2,4-difluorobenzoate is COC(=O)c1c(N)cc(F)c(Cl)c1F.
What is the InChIKey of methyl 6-amino-3-chloro-2,4-difluorobenzoate?
The InChIKey is QAJKNJOUWJOHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO2/c1-14-8(13)5-4(12)2-3(10)6(9)7(5)11/h2H,12H2,1H3.
What are the key properties of methyl 6-amino-3-chloro-2,4-difluorobenzoate?
methyl 6-amino-3-chloro-2,4-difluorobenzoate has a molecular weight of 221.59 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-3-chloro-2,4-difluorobenzoate is sourced from PubChem (CID 139378115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).