2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid

C16H9BrF3NO3 — CID 58855810

IUPAC2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid
SMILES[C-]#[N+]c1cc(Oc2c(Br)ccc(CC(=O)O)c2F)cc(C(F)F)c1
InChIInChI=1S/C16H9BrF3NO3/c1-21-10-4-9(16(19)20)5-11(7-10)24-15-12(17)3-2-8(14(15)18)6-13(22)23/h2-5,7,16H,6H2,(H,22,23)
InChIKeyRPQGDNRTRSBHMQ-UHFFFAOYSA-N
MW400.15 g/mol
LogP5.50
Rot. Bonds5

About 2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid

2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid (PubChem CID 58855810) has the molecular formula C16H9BrF3NO3 and a molecular weight of 400.15 g/mol. Its IUPAC name is 2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid
PubChem CID58855810
Molecular FormulaC16H9BrF3NO3
Molecular Weight400.15 g/mol
Exact Mass398.97
IUPAC Name2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid
SMILES[C-]#[N+]c1cc(Oc2c(Br)ccc(CC(=O)O)c2F)cc(C(F)F)c1
InChIInChI=1S/C16H9BrF3NO3/c1-21-10-4-9(16(19)20)5-11(7-10)24-15-12(17)3-2-8(14(15)18)6-13(22)23/h2-5,7,16H,6H2,(H,22,23)
InChIKeyRPQGDNRTRSBHMQ-UHFFFAOYSA-N
XLogP5.50
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.15
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane
CID 159914569
2-[4,5-dibromo-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]acetic acid
CID 21079744
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-[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-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 58785172
3-[6-bromo-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]-5-(difluoromethyl)benzonitrile
CID 24885898
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
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
1-bromo-2-(3-chloro-5-isocyanophenoxy)-3-fluoro-4-methylbenzene;hepta-1,3,5-triyne;methane;molecular hydrogen
CID 161466596
2-bromo-5-(difluoromethyl)benzoic acid
CID 84707310

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid (CID 58855810) is 2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid is [C-]#[N+]c1cc(Oc2c(Br)ccc(CC(=O)O)c2F)cc(C(F)F)c1.
What is the InChIKey of 2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid?
The InChIKey is RPQGDNRTRSBHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3NO3/c1-21-10-4-9(16(19)20)5-11(7-10)24-15-12(17)3-2-8(14(15)18)6-13(22)23/h2-5,7,16H,6H2,(H,22,23).
What are the key properties of 2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid?
2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid has a molecular weight of 400.15 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 58855810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).