N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide

C16H7BrClF5N2O2 — CID 168523868

IUPACN-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(Br)cc(Cl)c1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C16H7BrClF5N2O2/c17-8-5-9(18)14(12(6-8)25-13(26)1-2-24)27-15-10(19)3-7(4-11(15)20)16(21,22)23/h3-6H,1H2,(H,25,26)
InChIKeyLJZNYPNFKDXNGE-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.04
Rot. Bonds4

About N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide

N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide (PubChem CID 168523868) has the molecular formula C16H7BrClF5N2O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide
PubChem CID168523868
Molecular FormulaC16H7BrClF5N2O2
Molecular Weight469.59 g/mol
Exact Mass467.93
IUPAC NameN-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1cc(Br)cc(Cl)c1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C16H7BrClF5N2O2/c17-8-5-9(18)14(12(6-8)25-13(26)1-2-24)27-15-10(19)3-7(4-11(15)20)16(21,22)23/h3-6H,1H2,(H,25,26)
InChIKeyLJZNYPNFKDXNGE-UHFFFAOYSA-N
XLogP6.04
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide with MolForge

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Related Compounds

2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide
CID 168523988
5-[[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540585
methyl 4-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562276
N-(4-bromo-2-chlorophenyl)-2-cyanoacetamide
CID 43347407
N-(2-bromo-3,5-dichloro-4-fluorophenyl)-2-cyanoacetamide
CID 168522300
N-(5-chloro-2-fluorophenyl)-2-cyanoacetamide
CID 43438521
N-(4-chloro-5-fluoro-2-hydroxyphenyl)-2-cyanoacetamide
CID 168522906
N-[2-bromo-4-cyano-5-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 168520302
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea
CID 4689522
N-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-2-cyanoacetamide
CID 168523660
N-(2-bromo-5-chlorophenyl)-2-cyanoacetamide
CID 81270486
2-cyano-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide
CID 168524104

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide?
The IUPAC name of N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide (CID 168523868) is N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1cc(Br)cc(Cl)c1Oc1c(F)cc(C(F)(F)F)cc1F.
What is the InChIKey of N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide?
The InChIKey is LJZNYPNFKDXNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrClF5N2O2/c17-8-5-9(18)14(12(6-8)25-13(26)1-2-24)27-15-10(19)3-7(4-11(15)20)16(21,22)23/h3-6H,1H2,(H,25,26).
What are the key properties of N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide?
N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide has a molecular weight of 469.59 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-chloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyanoacetamide is sourced from PubChem (CID 168523868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).