methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate

C9H8F2INO2 — CID 59164445

IUPACmethyl 2-amino-4-(difluoromethyl)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(C(F)F)cc1N
InChIInChI=1S/C9H8F2INO2/c1-15-9(14)5-2-6(12)4(8(10)11)3-7(5)13/h2-3,8H,13H2,1H3
InChIKeyMZLOIXRXDFKIEI-UHFFFAOYSA-N
MW327.07 g/mol
LogP2.60
Rot. Bonds2

About methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate

methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate (PubChem CID 59164445) has the molecular formula C9H8F2INO2 and a molecular weight of 327.07 g/mol. Its IUPAC name is methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(difluoromethyl)-5-iodobenzoate
PubChem CID59164445
Molecular FormulaC9H8F2INO2
Molecular Weight327.07 g/mol
Exact Mass326.96
IUPAC Namemethyl 2-amino-4-(difluoromethyl)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(C(F)F)cc1N
InChIInChI=1S/C9H8F2INO2/c1-15-9(14)5-2-6(12)4(8(10)11)3-7(5)13/h2-3,8H,13H2,1H3
InChIKeyMZLOIXRXDFKIEI-UHFFFAOYSA-N
XLogP2.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.07
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 6-amino-4-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 130105555
methyl 6-amino-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 130105551
methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 131322714
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794
methyl 2-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100237
methyl 6-(aminomethyl)-3-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 133100734
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
azane;methyl 2-amino-5-iodobenzoate
CID 122622802
methyl 2-amino-4,5-di(propan-2-yloxy)benzoate
CID 82553168

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate?
The IUPAC name of methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate (CID 59164445) is methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate.
What is the SMILES notation for methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate?
The canonical SMILES for methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate is COC(=O)c1cc(I)c(C(F)F)cc1N.
What is the InChIKey of methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate?
The InChIKey is MZLOIXRXDFKIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2INO2/c1-15-9(14)5-2-6(12)4(8(10)11)3-7(5)13/h2-3,8H,13H2,1H3.
What are the key properties of methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate?
methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate has a molecular weight of 327.07 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(difluoromethyl)-5-iodobenzoate is sourced from PubChem (CID 59164445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).