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

C17H8Br2F7N3O — CID 87495517

IUPAC3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)cc1N
InChIInChI=1S/C17H8Br2F7N3O/c18-10-4-9(15(20,16(21,22)23)17(24,25)26)5-11(19)13(10)29-14(30)7-1-2-8(6-27)12(28)3-7/h1-5H,28H2,(H,29,30)
InChIKeyHNZIFVQDCLKTEA-UHFFFAOYSA-N
MW563.07 g/mol
LogP6.21
Rot. Bonds3

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

3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide (PubChem CID 87495517) has the molecular formula C17H8Br2F7N3O and a molecular weight of 563.07 g/mol. Its IUPAC name is 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
PubChem CID87495517
Molecular FormulaC17H8Br2F7N3O
Molecular Weight563.07 g/mol
Exact Mass560.89
IUPAC Name3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)cc1N
InChIInChI=1S/C17H8Br2F7N3O/c18-10-4-9(15(20,16(21,22)23)17(24,25)26)5-11(19)13(10)29-14(30)7-1-2-8(6-27)12(28)3-7/h1-5H,28H2,(H,29,30)
InChIKeyHNZIFVQDCLKTEA-UHFFFAOYSA-N
XLogP6.21
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.07
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
CID 25014224
3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59202372
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-amino-4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 107796982
3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 89104206
4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59226950
4-amino-3-methyl-N-(2,4,6-tribromophenyl)benzamide
CID 28991635
3-amino-4-bromo-N-(4-cyanophenyl)benzamide
CID 61091150
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide?
The IUPAC name of 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide (CID 87495517) is 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide?
The canonical SMILES for 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide is N#Cc1ccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)cc1N.
What is the InChIKey of 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide?
The InChIKey is HNZIFVQDCLKTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Br2F7N3O/c18-10-4-9(15(20,16(21,22)23)17(24,25)26)5-11(19)13(10)29-14(30)7-1-2-8(6-27)12(28)3-7/h1-5H,28H2,(H,29,30).
What are the key properties of 3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide?
3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide has a molecular weight of 563.07 g/mol, XLogP of 6.21, 3 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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide is sourced from PubChem (CID 87495517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).