3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid

C14H7FINO2 — CID 121271136

IUPAC3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid
SMILESN#Cc1ccc(-c2cc(C(=O)O)ccc2I)cc1F
InChIInChI=1S/C14H7FINO2/c15-12-6-8(1-2-10(12)7-17)11-5-9(14(18)19)3-4-13(11)16/h1-6H,(H,18,19)
InChIKeyHUNYZNFLCXNAIS-UHFFFAOYSA-N
MW367.12 g/mol
LogP3.67
Rot. Bonds2

About 3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid

3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid (PubChem CID 121271136) has the molecular formula C14H7FINO2 and a molecular weight of 367.12 g/mol. Its IUPAC name is 3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid.

Molecular Properties

Compound Name3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid
PubChem CID121271136
Molecular FormulaC14H7FINO2
Molecular Weight367.12 g/mol
Exact Mass366.95
IUPAC Name3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid
SMILESN#Cc1ccc(-c2cc(C(=O)O)ccc2I)cc1F
InChIInChI=1S/C14H7FINO2/c15-12-6-8(1-2-10(12)7-17)11-5-9(14(18)19)3-4-13(11)16/h1-6H,(H,18,19)
InChIKeyHUNYZNFLCXNAIS-UHFFFAOYSA-N
XLogP3.67
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid?
The IUPAC name of 3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid (CID 121271136) is 3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid.
What is the SMILES notation for 3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid?
The canonical SMILES for 3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid is N#Cc1ccc(-c2cc(C(=O)O)ccc2I)cc1F.
What is the InChIKey of 3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid?
The InChIKey is HUNYZNFLCXNAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FINO2/c15-12-6-8(1-2-10(12)7-17)11-5-9(14(18)19)3-4-13(11)16/h1-6H,(H,18,19).
What are the key properties of 3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid?
3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid has a molecular weight of 367.12 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid is sourced from PubChem (CID 121271136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).