2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid

C16H10BrFINO3 — CID 89366539

IUPAC2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid
SMILESN#Cc1cc(CI)cc(Oc2c(Br)ccc(CC(=O)O)c2F)c1
InChIInChI=1S/C16H10BrFINO3/c17-13-2-1-11(6-14(21)22)15(18)16(13)23-12-4-9(7-19)3-10(5-12)8-20/h1-5H,6-7H2,(H,21,22)
InChIKeyJDOUYMODCSLJPW-UHFFFAOYSA-N
MW490.07 g/mol
LogP4.81
Rot. Bonds5

About 2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid

2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid (PubChem CID 89366539) has the molecular formula C16H10BrFINO3 and a molecular weight of 490.07 g/mol. Its IUPAC name is 2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid
PubChem CID89366539
Molecular FormulaC16H10BrFINO3
Molecular Weight490.07 g/mol
Exact Mass488.89
IUPAC Name2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid
SMILESN#Cc1cc(CI)cc(Oc2c(Br)ccc(CC(=O)O)c2F)c1
InChIInChI=1S/C16H10BrFINO3/c17-13-2-1-11(6-14(21)22)15(18)16(13)23-12-4-9(7-19)3-10(5-12)8-20/h1-5H,6-7H2,(H,21,22)
InChIKeyJDOUYMODCSLJPW-UHFFFAOYSA-N
XLogP4.81
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 21079744
2-[5-bromo-4-(3-chloro-5-cyanophenoxy)-3-fluoro-6-oxo-1H-pyridin-2-yl]acetic acid
CID 59225766
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid
CID 58855810
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801
3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
CID 18456840
3-[6-bromo-2-fluoro-3-[(5-hydroxy-4-methyl-2-oxo-1H-imidazol-3-yl)methyl]phenoxy]-5-chlorobenzonitrile
CID 91186260
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
2-[3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetamide
CID 141169347
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
2-[2-[bis(2-hydroxyethyl)amino]ethyl]-4-[[2-[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]acetyl]amino]-3-chlorobenzamide
CID 68840311
2-(3-bromo-4-cyano-2-fluorophenyl)acetic acid
CID 130776363

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid (CID 89366539) is 2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid is N#Cc1cc(CI)cc(Oc2c(Br)ccc(CC(=O)O)c2F)c1.
What is the InChIKey of 2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid?
The InChIKey is JDOUYMODCSLJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFINO3/c17-13-2-1-11(6-14(21)22)15(18)16(13)23-12-4-9(7-19)3-10(5-12)8-20/h1-5H,6-7H2,(H,21,22).
What are the key properties of 2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid?
2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid has a molecular weight of 490.07 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 89366539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).