methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate

C10H9ClF2N2O2 — CID 169365406

IUPACmethyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)ccc(/N=C(/N)CCl)c1F
InChIInChI=1S/C10H9ClF2N2O2/c1-17-10(16)8-5(12)2-3-6(9(8)13)15-7(14)4-11/h2-3H,4H2,1H3,(H2,14,15)
InChIKeyAKPCOYMUGYMJCD-UHFFFAOYSA-N
MW262.64 g/mol
LogP1.98
Rot. Bonds3

About methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate

methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate (PubChem CID 169365406) has the molecular formula C10H9ClF2N2O2 and a molecular weight of 262.64 g/mol. Its IUPAC name is methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate
PubChem CID169365406
Molecular FormulaC10H9ClF2N2O2
Molecular Weight262.64 g/mol
Exact Mass262.03
IUPAC Namemethyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)ccc(/N=C(/N)CCl)c1F
InChIInChI=1S/C10H9ClF2N2O2/c1-17-10(16)8-5(12)2-3-6(9(8)13)15-7(14)4-11/h2-3H,4H2,1H3,(H2,14,15)
InChIKeyAKPCOYMUGYMJCD-UHFFFAOYSA-N
XLogP1.98
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.64
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-(2,3,4-trifluorophenyl)ethanimidamide
CID 169364913
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
[3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate
CID 169368794
2-chloro-N'-(2,6-difluoro-3-methylphenyl)ethanimidamide
CID 169366726
2-chloro-N'-(5-chloro-2,3-difluorophenyl)ethanimidamide
CID 169369622
methyl 3-(azidomethyl)-2,6-difluorobenzoate
CID 155573746
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
2-chloro-N'-[4-chloro-2-(4-fluorobenzoyl)phenyl]ethanimidamide
CID 169367729
methyl 6-[(1-amino-2-chloroethylidene)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 169367570
methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
CID 169366626
methyl 2,6-difluorobenzoate;tricosane
CID 174987111

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate?
The IUPAC name of methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate (CID 169365406) is methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate.
What is the SMILES notation for methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate?
The canonical SMILES for methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate is COC(=O)c1c(F)ccc(/N=C(/N)CCl)c1F.
What is the InChIKey of methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate?
The InChIKey is AKPCOYMUGYMJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2N2O2/c1-17-10(16)8-5(12)2-3-6(9(8)13)15-7(14)4-11/h2-3H,4H2,1H3,(H2,14,15).
What are the key properties of methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate?
methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate has a molecular weight of 262.64 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-amino-2-chloroethylidene)amino]-2,6-difluorobenzoate is sourced from PubChem (CID 169365406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).