2-cyano-3-(difluoromethyl)-4-iodobenzoic acid

C9H4F2INO2 — CID 119021306

IUPAC2-cyano-3-(difluoromethyl)-4-iodobenzoic acid
SMILESN#Cc1c(C(=O)O)ccc(I)c1C(F)F
InChIInChI=1S/C9H4F2INO2/c10-8(11)7-5(3-13)4(9(14)15)1-2-6(7)12/h1-2,8H,(H,14,15)
InChIKeyNATSPLCWDJROEP-UHFFFAOYSA-N
MW323.04 g/mol
LogP2.80
Rot. Bonds2

About 2-cyano-3-(difluoromethyl)-4-iodobenzoic acid

2-cyano-3-(difluoromethyl)-4-iodobenzoic acid (PubChem CID 119021306) has the molecular formula C9H4F2INO2 and a molecular weight of 323.04 g/mol. Its IUPAC name is 2-cyano-3-(difluoromethyl)-4-iodobenzoic acid.

Molecular Properties

Compound Name2-cyano-3-(difluoromethyl)-4-iodobenzoic acid
PubChem CID119021306
Molecular FormulaC9H4F2INO2
Molecular Weight323.04 g/mol
Exact Mass322.93
IUPAC Name2-cyano-3-(difluoromethyl)-4-iodobenzoic acid
SMILESN#Cc1c(C(=O)O)ccc(I)c1C(F)F
InChIInChI=1S/C9H4F2INO2/c10-8(11)7-5(3-13)4(9(14)15)1-2-6(7)12/h1-2,8H,(H,14,15)
InChIKeyNATSPLCWDJROEP-UHFFFAOYSA-N
XLogP2.80
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.04
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-2-fluoro-4-iodobenzoic acid
CID 130776628
methyl 3-cyano-2-(difluoromethyl)-4-iodobenzoate
CID 131321771
6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
CID 171000737
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
4-cyano-2-iodobenzoic acid
CID 53404296
2-cyano-3-fluoro-4-iodobenzamide
CID 171021891
6-acetyl-3-amino-2-(difluoromethyl)benzonitrile
CID 170995714
4-cyano-6-(difluoromethyl)-5-iodopyridine-3-carboxylic acid
CID 118849836
6-bromo-5-cyano-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118998250
2-cyano-4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 119024073
2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid
CID 119024386
ethyl 2-cyano-4-(difluoromethyl)-3-iodobenzoate
CID 134642291

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(difluoromethyl)-4-iodobenzoic acid?
The IUPAC name of 2-cyano-3-(difluoromethyl)-4-iodobenzoic acid (CID 119021306) is 2-cyano-3-(difluoromethyl)-4-iodobenzoic acid.
What is the SMILES notation for 2-cyano-3-(difluoromethyl)-4-iodobenzoic acid?
The canonical SMILES for 2-cyano-3-(difluoromethyl)-4-iodobenzoic acid is N#Cc1c(C(=O)O)ccc(I)c1C(F)F.
What is the InChIKey of 2-cyano-3-(difluoromethyl)-4-iodobenzoic acid?
The InChIKey is NATSPLCWDJROEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2INO2/c10-8(11)7-5(3-13)4(9(14)15)1-2-6(7)12/h1-2,8H,(H,14,15).
What are the key properties of 2-cyano-3-(difluoromethyl)-4-iodobenzoic acid?
2-cyano-3-(difluoromethyl)-4-iodobenzoic acid has a molecular weight of 323.04 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(difluoromethyl)-4-iodobenzoic acid is sourced from PubChem (CID 119021306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).