4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide

C21H12BrF3N2O2 — CID 169097118

IUPAC4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide
SMILESCc1cc(F)ccc1Oc1cc(Br)cc(F)c1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C21H12BrF3N2O2/c1-11-6-14(23)2-5-18(11)29-19-9-13(22)8-17(25)20(19)21(28)27-15-3-4-16(24)12(7-15)10-26/h2-9H,1H3,(H,27,28)
InChIKeyDPCCJFIJPGQFDL-UHFFFAOYSA-N
MW461.24 g/mol
LogP6.09
Rot. Bonds4

About 4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide

4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide (PubChem CID 169097118) has the molecular formula C21H12BrF3N2O2 and a molecular weight of 461.24 g/mol. Its IUPAC name is 4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide
PubChem CID169097118
Molecular FormulaC21H12BrF3N2O2
Molecular Weight461.24 g/mol
Exact Mass460.00
IUPAC Name4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide
SMILESCc1cc(F)ccc1Oc1cc(Br)cc(F)c1C(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C21H12BrF3N2O2/c1-11-6-14(23)2-5-18(11)29-19-9-13(22)8-17(25)20(19)21(28)27-15-3-4-16(24)12(7-15)10-26/h2-9H,1H3,(H,27,28)
InChIKeyDPCCJFIJPGQFDL-UHFFFAOYSA-N
XLogP6.09
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.24
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyano-4-fluorophenyl)-4-fluoro-2-methylbenzamide
CID 115745574
4-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzoic acid
CID 169097100
N-(3-cyano-4-methylphenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide
CID 169097107
N-(3-cyano-4-fluorophenyl)-2,4,6-trimethylbenzamide
CID 62315615
N-(4-chloro-3-cyanophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)-3-(trifluoromethyl)benzamide
CID 169097081
2-bromo-N-(3-cyano-4-fluorophenyl)-5-methylbenzamide
CID 81004502
3-bromo-N-(3-cyano-4-fluorophenyl)-4-fluorobenzamide
CID 103707295
N-(3-cyano-4-fluorophenyl)-3-methylfuran-2-carboxamide
CID 62315619
2-bromo-N-(3-cyano-4-fluorophenyl)pyridine-4-carboxamide
CID 113255679
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843
5-acetyl-2,4-dibromo-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-3-carboxamide
CID 139551993
6-[2,4-bis(trifluoromethyl)phenoxy]-N-(3-cyano-4-fluorophenyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 169097070

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide?
The IUPAC name of 4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide (CID 169097118) is 4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide.
What is the SMILES notation for 4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide?
The canonical SMILES for 4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide is Cc1cc(F)ccc1Oc1cc(Br)cc(F)c1C(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide?
The InChIKey is DPCCJFIJPGQFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrF3N2O2/c1-11-6-14(23)2-5-18(11)29-19-9-13(22)8-17(25)20(19)21(28)27-15-3-4-16(24)12(7-15)10-26/h2-9H,1H3,(H,27,28).
What are the key properties of 4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide?
4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide has a molecular weight of 461.24 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-cyano-4-fluorophenyl)-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzamide is sourced from PubChem (CID 169097118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).