5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid

C14H6BrF2NO3 — CID 107730249

IUPAC5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid
SMILESN#Cc1cc(F)c(Oc2ccc(Br)cc2C(=O)O)c(F)c1
InChIInChI=1S/C14H6BrF2NO3/c15-8-1-2-12(9(5-8)14(19)20)21-13-10(16)3-7(6-18)4-11(13)17/h1-5H,(H,19,20)
InChIKeyHRVBHDDHXSLKMS-UHFFFAOYSA-N
MW354.11 g/mol
LogP4.09
Rot. Bonds3

About 5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid

5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid (PubChem CID 107730249) has the molecular formula C14H6BrF2NO3 and a molecular weight of 354.11 g/mol. Its IUPAC name is 5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid
PubChem CID107730249
Molecular FormulaC14H6BrF2NO3
Molecular Weight354.11 g/mol
Exact Mass352.95
IUPAC Name5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid
SMILESN#Cc1cc(F)c(Oc2ccc(Br)cc2C(=O)O)c(F)c1
InChIInChI=1S/C14H6BrF2NO3/c15-8-1-2-12(9(5-8)14(19)20)21-13-10(16)3-7(6-18)4-11(13)17/h1-5H,(H,19,20)
InChIKeyHRVBHDDHXSLKMS-UHFFFAOYSA-N
XLogP4.09
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.11
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(3-cyanophenoxy)benzoic acid
CID 114061355
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
5-chloro-2-(4-cyano-2-fluorophenoxy)benzoic acid
CID 61395759
2-(2-bromo-4-cyanophenoxy)-5-fluorobenzoic acid
CID 82801775
5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid
CID 114896137
5-bromo-2-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114896165
5-bromo-2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 114046913
4-(5-amino-2-bromophenoxy)-3,5-difluorobenzonitrile
CID 103011501
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid
CID 107732348
4-(2,3-difluorophenoxy)-3,5-difluorobenzonitrile
CID 81283926

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid?
The IUPAC name of 5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid (CID 107730249) is 5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid is N#Cc1cc(F)c(Oc2ccc(Br)cc2C(=O)O)c(F)c1.
What is the InChIKey of 5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid?
The InChIKey is HRVBHDDHXSLKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrF2NO3/c15-8-1-2-12(9(5-8)14(19)20)21-13-10(16)3-7(6-18)4-11(13)17/h1-5H,(H,19,20).
What are the key properties of 5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid?
5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid has a molecular weight of 354.11 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-cyano-2,6-difluorophenoxy)benzoic acid is sourced from PubChem (CID 107730249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).