2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid

C9H3F3INO3 — CID 118993148

IUPAC2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid
SMILESN#Cc1c(I)cc(OC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H3F3INO3/c10-9(11,12)17-4-1-5(8(15)16)6(3-14)7(13)2-4/h1-2H,(H,15,16)
InChIKeyWVSVYGSVEYITKU-UHFFFAOYSA-N
MW357.03 g/mol
LogP2.76
Rot. Bonds2

About 2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid

2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid (PubChem CID 118993148) has the molecular formula C9H3F3INO3 and a molecular weight of 357.03 g/mol. Its IUPAC name is 2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid
PubChem CID118993148
Molecular FormulaC9H3F3INO3
Molecular Weight357.03 g/mol
Exact Mass356.91
IUPAC Name2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid
SMILESN#Cc1c(I)cc(OC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C9H3F3INO3/c10-9(11,12)17-4-1-5(8(15)16)6(3-14)7(13)2-4/h1-2H,(H,15,16)
InChIKeyWVSVYGSVEYITKU-UHFFFAOYSA-N
XLogP2.76
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.03
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-3-iodo-5-(trifluoromethoxy)benzoate
CID 134647742
5-bromo-2-cyano-3-iodobenzoic acid
CID 121227817
2-cyano-5-(difluoromethyl)-3-(trifluoromethoxy)benzoic acid
CID 119011253
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid
CID 158321792
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
2-[2-cyano-3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]acetic acid
CID 119018536
3-cyano-2-fluoro-4-iodobenzoic acid
CID 130776628
2-[3-cyano-2-ethyl-5-(trifluoromethoxy)phenyl]acetic acid
CID 135743043
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid (CID 118993148) is 2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid is N#Cc1c(I)cc(OC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid?
The InChIKey is WVSVYGSVEYITKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3INO3/c10-9(11,12)17-4-1-5(8(15)16)6(3-14)7(13)2-4/h1-2H,(H,15,16).
What are the key properties of 2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid?
2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid has a molecular weight of 357.03 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-iodo-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 118993148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).