methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate

C14H11ClFIN2O2 — CID 107607620

IUPACmethyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate
SMILESCOC(=O)c1cc(Nc2ccc(I)cc2Cl)c(F)cc1N
InChIInChI=1S/C14H11ClFIN2O2/c1-21-14(20)8-5-13(10(16)6-11(8)18)19-12-3-2-7(17)4-9(12)15/h2-6,19H,18H2,1H3
InChIKeyVXYZRTBXZDDRDQ-UHFFFAOYSA-N
MW420.61 g/mol
LogP4.20
Rot. Bonds3

About methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate

methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate (PubChem CID 107607620) has the molecular formula C14H11ClFIN2O2 and a molecular weight of 420.61 g/mol. Its IUPAC name is methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate
PubChem CID107607620
Molecular FormulaC14H11ClFIN2O2
Molecular Weight420.61 g/mol
Exact Mass419.95
IUPAC Namemethyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate
SMILESCOC(=O)c1cc(Nc2ccc(I)cc2Cl)c(F)cc1N
InChIInChI=1S/C14H11ClFIN2O2/c1-21-14(20)8-5-13(10(16)6-11(8)18)19-12-3-2-7(17)4-9(12)15/h2-6,19H,18H2,1H3
InChIKeyVXYZRTBXZDDRDQ-UHFFFAOYSA-N
XLogP4.20
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate
CID 63422352
methyl 2-amino-5-(3,5-dichloroanilino)-4-fluorobenzoate
CID 63425376
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
sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
2-amino-5-(2-chloro-4-cyanoanilino)-4-fluorobenzamide
CID 107809746
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2-fluoro-5-iodobenzoate
CID 24820379
2-amino-5-(4-chloro-3-methoxyanilino)-4-fluorobenzamide
CID 107622922
methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
CID 25072119

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate (CID 107607620) is methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate is COC(=O)c1cc(Nc2ccc(I)cc2Cl)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate?
The InChIKey is VXYZRTBXZDDRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFIN2O2/c1-21-14(20)8-5-13(10(16)6-11(8)18)19-12-3-2-7(17)4-9(12)15/h2-6,19H,18H2,1H3.
What are the key properties of methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate?
methyl 2-amino-5-(2-chloro-4-iodoanilino)-4-fluorobenzoate has a molecular weight of 420.61 g/mol, XLogP of 4.20, 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-chloro-4-iodoanilino)-4-fluorobenzoate is sourced from PubChem (CID 107607620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).