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

C10H6F2INO2 — CID 131322714

IUPACmethyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
SMILESCOC(=O)c1cc(C#N)c(C(F)F)cc1I
InChIInChI=1S/C10H6F2INO2/c1-16-10(15)7-2-5(4-14)6(9(11)12)3-8(7)13/h2-3,9H,1H3
InChIKeyGRJSXRZVMOYYHC-UHFFFAOYSA-N
MW337.06 g/mol
LogP2.89
Rot. Bonds2

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

methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate (PubChem CID 131322714) has the molecular formula C10H6F2INO2 and a molecular weight of 337.06 g/mol. Its IUPAC name is methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
PubChem CID131322714
Molecular FormulaC10H6F2INO2
Molecular Weight337.06 g/mol
Exact Mass336.94
IUPAC Namemethyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
SMILESCOC(=O)c1cc(C#N)c(C(F)F)cc1I
InChIInChI=1S/C10H6F2INO2/c1-16-10(15)7-2-5(4-14)6(9(11)12)3-8(7)13/h2-3,9H,1H3
InChIKeyGRJSXRZVMOYYHC-UHFFFAOYSA-N
XLogP2.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.06
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 5-cyano-2-(difluoromethyl)-4-methoxybenzoate
CID 134646962
4-acetyl-2-(difluoromethyl)-5-iodobenzonitrile
CID 131327030
methyl 2-cyano-4-(difluoromethyl)-5-methoxybenzoate
CID 134646812
methyl 4-bromo-2-cyano-5-(difluoromethyl)benzoate
CID 121227674
methyl 5-cyano-3-(difluoromethyl)-2-hydroxybenzoate
CID 131561802
methyl 2-cyano-3-(difluoromethyl)-5-hydroxybenzoate
CID 131334678
methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 130071371
4-acetyl-5-(difluoromethyl)-2-iodobenzonitrile
CID 131327034
methyl 5-bromo-2-cyano-4-iodobenzoate
CID 121227852

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate?
The IUPAC name of methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate (CID 131322714) is methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate.
What is the SMILES notation for methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate?
The canonical SMILES for methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate is COC(=O)c1cc(C#N)c(C(F)F)cc1I.
What is the InChIKey of methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate?
The InChIKey is GRJSXRZVMOYYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2INO2/c1-16-10(15)7-2-5(4-14)6(9(11)12)3-8(7)13/h2-3,9H,1H3.
What are the key properties of methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate?
methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate has a molecular weight of 337.06 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate is sourced from PubChem (CID 131322714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).