2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide

C16H8Br3F7N2OS — CID 87233707

IUPAC2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide
SMILESNc1ccccc1C(=O)Nc1c(Br)cc(Br)c(SC(F)(F)C(F)(F)C(F)(F)F)c1Br
InChIInChI=1S/C16H8Br3F7N2OS/c17-7-5-8(18)12(30-16(25,26)14(20,21)15(22,23)24)10(19)11(7)28-13(29)6-3-1-2-4-9(6)27/h1-5H,27H2,(H,28,29)
InChIKeyCHWQAUGBIHMENJ-UHFFFAOYSA-N
MW649.02 g/mol
LogP7.69
Rot. Bonds5

About 2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide

2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide (PubChem CID 87233707) has the molecular formula C16H8Br3F7N2OS and a molecular weight of 649.02 g/mol. Its IUPAC name is 2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide
PubChem CID87233707
Molecular FormulaC16H8Br3F7N2OS
Molecular Weight649.02 g/mol
Exact Mass645.78
IUPAC Name2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide
SMILESNc1ccccc1C(=O)Nc1c(Br)cc(Br)c(SC(F)(F)C(F)(F)C(F)(F)F)c1Br
InChIInChI=1S/C16H8Br3F7N2OS/c17-7-5-8(18)12(30-16(25,26)14(20,21)15(22,23)24)10(19)11(7)28-13(29)6-3-1-2-4-9(6)27/h1-5H,27H2,(H,28,29)
InChIKeyCHWQAUGBIHMENJ-UHFFFAOYSA-N
XLogP7.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.02
LogP ≤ 57.69
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-benzamido-N-[2,6-dibromo-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide
CID 87336381
3-amino-2-bromo-N-(2-bromo-6-fluorophenyl)benzamide
CID 107596264
N-(2-amino-4,6-dibromophenyl)-2-methylsulfanylbenzamide
CID 79215660
2-amino-N-(2,2,2-trifluoroacetyl)benzamide
CID 86115916
2-amino-N-(3-hydroxyphenyl)benzamide
CID 3596059
3-amino-N-(4-bromo-2,6-difluorophenyl)-2-methylbenzamide
CID 65469438
2-amino-N-(2,4-dibromo-5-methoxyphenyl)benzamide
CID 103410417
2-amino-N-(2-bromo-5-chlorophenyl)benzamide
CID 81263172
2-amino-N-(2-bromo-4-chlorophenyl)benzamide
CID 81262559
2,4-diamino-N-(2,6-dibromophenyl)benzamide
CID 107596119
2-amino-N-(2-bromo-4,6-difluorophenyl)-4-fluorobenzamide
CID 63109685
3-amino-N-(2-bromophenyl)-2-hydroxybenzamide
CID 113386337

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide?
The IUPAC name of 2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide (CID 87233707) is 2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide.
What is the SMILES notation for 2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide?
The canonical SMILES for 2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide is Nc1ccccc1C(=O)Nc1c(Br)cc(Br)c(SC(F)(F)C(F)(F)C(F)(F)F)c1Br.
What is the InChIKey of 2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide?
The InChIKey is CHWQAUGBIHMENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br3F7N2OS/c17-7-5-8(18)12(30-16(25,26)14(20,21)15(22,23)24)10(19)11(7)28-13(29)6-3-1-2-4-9(6)27/h1-5H,27H2,(H,28,29).
What are the key properties of 2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide?
2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide has a molecular weight of 649.02 g/mol, XLogP of 7.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2,4,6-tribromo-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]benzamide is sourced from PubChem (CID 87233707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).