methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate

C14H11Cl2FN2O2 — CID 63422352

IUPACmethyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate
SMILESCOC(=O)c1cc(Nc2cc(Cl)ccc2Cl)c(F)cc1N
InChIInChI=1S/C14H11Cl2FN2O2/c1-21-14(20)8-5-13(10(17)6-11(8)18)19-12-4-7(15)2-3-9(12)16/h2-6,19H,18H2,1H3
InChIKeyRREDZDSXCWFZGR-UHFFFAOYSA-N
MW329.16 g/mol
LogP4.24
Rot. Bonds3

About methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate

methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate (PubChem CID 63422352) has the molecular formula C14H11Cl2FN2O2 and a molecular weight of 329.16 g/mol. Its IUPAC name is methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate
PubChem CID63422352
Molecular FormulaC14H11Cl2FN2O2
Molecular Weight329.16 g/mol
Exact Mass328.02
IUPAC Namemethyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate
SMILESCOC(=O)c1cc(Nc2cc(Cl)ccc2Cl)c(F)cc1N
InChIInChI=1S/C14H11Cl2FN2O2/c1-21-14(20)8-5-13(10(17)6-11(8)18)19-12-4-7(15)2-3-9(12)16/h2-6,19H,18H2,1H3
InChIKeyRREDZDSXCWFZGR-UHFFFAOYSA-N
XLogP4.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 54.24
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

methyl 2-amino-5-(3,5-dichloroanilino)-4-fluorobenzoate
CID 63425376
methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate
CID 107607620
methyl 2-amino-5-(2,4-dibromoanilino)-4-fluorobenzoate
CID 63423029
methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate
CID 63421963
2-amino-5-(4-chloro-2-iodoanilino)-4-fluorobenzoic acid
CID 107637840
2-amino-5-(4-chloro-3-methoxyanilino)-4-fluorobenzamide
CID 107622922
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2-amino-3-(4-chloro-2-fluoroanilino)benzoate
CID 115545244
methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
CID 107531013
methyl 2-amino-5-(3-chlorophenyl)sulfanyl-4-fluorobenzoate
CID 63423823
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2-amino-4-(3-chloro-4-fluorophenyl)-5-methylbenzoate
CID 164541567

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate (CID 63422352) is methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate is COC(=O)c1cc(Nc2cc(Cl)ccc2Cl)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate?
The InChIKey is RREDZDSXCWFZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O2/c1-21-14(20)8-5-13(10(17)6-11(8)18)19-12-4-7(15)2-3-9(12)16/h2-6,19H,18H2,1H3.
What are the key properties of methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate?
methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate has a molecular weight of 329.16 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate is sourced from PubChem (CID 63422352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).