2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid

C16H8Br2F3NO3 — CID 21079744

IUPAC2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid
SMILESN#Cc1cc(Oc2c(F)c(CC(=O)O)cc(Br)c2Br)cc(C(F)F)c1
InChIInChI=1S/C16H8Br2F3NO3/c17-11-4-8(5-12(23)24)14(19)15(13(11)18)25-10-2-7(6-22)1-9(3-10)16(20)21/h1-4,16H,5H2,(H,23,24)
InChIKeyIPWOCULTDVKANR-UHFFFAOYSA-N
MW479.05 g/mol
LogP5.58
Rot. Bonds5

About 2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid

2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid (PubChem CID 21079744) has the molecular formula C16H8Br2F3NO3 and a molecular weight of 479.05 g/mol. Its IUPAC name is 2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid
PubChem CID21079744
Molecular FormulaC16H8Br2F3NO3
Molecular Weight479.05 g/mol
Exact Mass476.88
IUPAC Name2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid
SMILESN#Cc1cc(Oc2c(F)c(CC(=O)O)cc(Br)c2Br)cc(C(F)F)c1
InChIInChI=1S/C16H8Br2F3NO3/c17-11-4-8(5-12(23)24)14(19)15(13(11)18)25-10-2-7(6-22)1-9(3-10)16(20)21/h1-4,16H,5H2,(H,23,24)
InChIKeyIPWOCULTDVKANR-UHFFFAOYSA-N
XLogP5.58
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetamide
CID 141169347
ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]acetate;ethyl 2-[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate
CID 160637010
2-[4-bromo-3-[3-cyano-5-(iodomethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 89366539
3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
CID 18456840
2-[5-bromo-4-(3-chloro-5-cyanophenoxy)-3-fluoro-6-oxo-1H-pyridin-2-yl]acetic acid
CID 59225766
2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid
CID 58855810
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885898
5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 71589360
3-(difluoromethyl)-5-methoxybenzonitrile
CID 68719258
2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]-N-(2-methyl-4-sulfinamoylphenyl)acetamide;ethyl 2-[4-bromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetate;ethyl 2-[3-[3-bromo-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetate
CID 158600560
3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile
CID 67109091
2-(3,5-dibromo-2,4-difluorophenyl)acetic acid
CID 121227978

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid (CID 21079744) is 2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid is N#Cc1cc(Oc2c(F)c(CC(=O)O)cc(Br)c2Br)cc(C(F)F)c1.
What is the InChIKey of 2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid?
The InChIKey is IPWOCULTDVKANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2F3NO3/c17-11-4-8(5-12(23)24)14(19)15(13(11)18)25-10-2-7(6-22)1-9(3-10)16(20)21/h1-4,16H,5H2,(H,23,24).
What are the key properties of 2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid?
2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid has a molecular weight of 479.05 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 21079744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).