3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid

C16H7BrF5NO3 — CID 166901493

IUPAC3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid
SMILESN#Cc1cc(F)cc(Oc2ccc(C(F)C(F)(F)C(=O)O)c(Br)c2F)c1
InChIInChI=1S/C16H7BrF5NO3/c17-12-10(14(20)16(21,22)15(24)25)1-2-11(13(12)19)26-9-4-7(6-23)3-8(18)5-9/h1-5,14H,(H,24,25)
InChIKeyRDGFCMUAVPHPHT-UHFFFAOYSA-N
MW436.13 g/mol
LogP5.12
Rot. Bonds5

About 3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid

3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid (PubChem CID 166901493) has the molecular formula C16H7BrF5NO3 and a molecular weight of 436.13 g/mol. Its IUPAC name is 3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid.

Molecular Properties

Compound Name3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid
PubChem CID166901493
Molecular FormulaC16H7BrF5NO3
Molecular Weight436.13 g/mol
Exact Mass434.95
IUPAC Name3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid
SMILESN#Cc1cc(F)cc(Oc2ccc(C(F)C(F)(F)C(=O)O)c(Br)c2F)c1
InChIInChI=1S/C16H7BrF5NO3/c17-12-10(14(20)16(21,22)15(24)25)1-2-11(13(12)19)26-9-4-7(6-23)3-8(18)5-9/h1-5,14H,(H,24,25)
InChIKeyRDGFCMUAVPHPHT-UHFFFAOYSA-N
XLogP5.12
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.13
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid with MolForge

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Related Compounds

3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
CID 138638029
2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile
CID 138638031
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
3-fluoro-5-[(1,2,2,4-tetrafluoro-3,3-dihydroxy-1H-inden-5-yl)oxy]benzonitrile
CID 162518148
3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
CID 138638131
N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 150657725
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773
3-[(4-bromo-2-methyl-1,1-dioxo-3-sulfanylidene-1,2-benzothiazol-5-yl)oxy]-5-fluorobenzonitrile
CID 175748467

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid?
The IUPAC name of 3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid (CID 166901493) is 3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid.
What is the SMILES notation for 3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid?
The canonical SMILES for 3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid is N#Cc1cc(F)cc(Oc2ccc(C(F)C(F)(F)C(=O)O)c(Br)c2F)c1.
What is the InChIKey of 3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid?
The InChIKey is RDGFCMUAVPHPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrF5NO3/c17-12-10(14(20)16(21,22)15(24)25)1-2-11(13(12)19)26-9-4-7(6-23)3-8(18)5-9/h1-5,14H,(H,24,25).
What are the key properties of 3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid?
3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid has a molecular weight of 436.13 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(3-cyano-5-fluorophenoxy)-3-fluorophenyl]-2,2,3-trifluoropropanoic acid is sourced from PubChem (CID 166901493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).