3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide

C18H8Br2F9N3O — CID 87573075

IUPAC3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Br)cc1N
InChIInChI=1S/C18H8Br2F9N3O/c19-10-4-9(15(21,17(24,25)26)16(22,23)18(27,28)29)5-11(20)13(10)32-14(33)7-1-2-8(6-30)12(31)3-7/h1-5H,31H2,(H,32,33)
InChIKeyJMXDZYXHJAHBGL-UHFFFAOYSA-N
MW613.07 g/mol
LogP6.84
Rot. Bonds4

About 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide

3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide (PubChem CID 87573075) has the molecular formula C18H8Br2F9N3O and a molecular weight of 613.07 g/mol. Its IUPAC name is 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
PubChem CID87573075
Molecular FormulaC18H8Br2F9N3O
Molecular Weight613.07 g/mol
Exact Mass610.89
IUPAC Name3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Br)cc1N
InChIInChI=1S/C18H8Br2F9N3O/c19-10-4-9(15(21,17(24,25)26)16(22,23)18(27,28)29)5-11(20)13(10)32-14(33)7-1-2-8(6-30)12(31)3-7/h1-5H,31H2,(H,32,33)
InChIKeyJMXDZYXHJAHBGL-UHFFFAOYSA-N
XLogP6.84
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
CID 87495517
3-amino-N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
CID 59226974
3-amino-4-cyano-N-[2,6-diethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
CID 87495556
N-[5-[[2-bromo-6-chloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]-2-cyanophenyl]-4-cyano-2-methylbenzamide
CID 87560781
3-[benzoyl(methyl)amino]-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide
CID 87289011
2-chloro-N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 87289175
ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
CID 25014224
N-[2-bromo-6-(difluoromethylsulfinyl)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
CID 89106190
3-amino-4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 107796982
3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59202372
N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-1-oxidoquinolin-1-ium-7-carboxamide
CID 89106080
4-amino-3-methyl-N-(2,4,6-tribromophenyl)benzamide
CID 28991635

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
The IUPAC name of 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide (CID 87573075) is 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
The canonical SMILES for 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide is N#Cc1ccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2Br)cc1N.
What is the InChIKey of 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
The InChIKey is JMXDZYXHJAHBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Br2F9N3O/c19-10-4-9(15(21,17(24,25)26)16(22,23)18(27,28)29)5-11(20)13(10)32-14(33)7-1-2-8(6-30)12(31)3-7/h1-5H,31H2,(H,32,33).
What are the key properties of 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide?
3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide has a molecular weight of 613.07 g/mol, XLogP of 6.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]benzamide is sourced from PubChem (CID 87573075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).