N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide

C18H6BrF13N2O2 — CID 130328437

IUPACN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide
SMILESO=Nc1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C18H6BrF13N2O2/c19-9-5-6(14(21,16(24,25)26)17(27,28)29)4-8(15(22,23)18(30,31)32)12(9)33-13(35)7-2-1-3-10(34-36)11(7)20/h1-5H,(H,33,35)
InChIKeyJKQUJMBZFIYNQN-UHFFFAOYSA-N
MW609.14 g/mol
LogP8.18
Rot. Bonds5

About N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide (PubChem CID 130328437) has the molecular formula C18H6BrF13N2O2 and a molecular weight of 609.14 g/mol. Its IUPAC name is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide.

Molecular Properties

Compound NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide
PubChem CID130328437
Molecular FormulaC18H6BrF13N2O2
Molecular Weight609.14 g/mol
Exact Mass607.94
IUPAC NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide
SMILESO=Nc1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C18H6BrF13N2O2/c19-9-5-6(14(21,16(24,25)26)17(27,28)29)4-8(15(22,23)18(30,31)32)12(9)33-13(35)7-2-1-3-10(34-36)11(7)20/h1-5H,(H,33,35)
InChIKeyJKQUJMBZFIYNQN-UHFFFAOYSA-N
XLogP8.18
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.14
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[benzamido(fluoro)methyl]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 155754129
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide
CID 156787357
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 87288995
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 118358028
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 146573644
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-hydroxypyridine-3-carboxamide
CID 175525419
2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide
CID 87289162
CID 162561475
CID 162561475
N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide
CID 89216560
N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(3-carbamoylphenyl)-2-fluorobenzamide
CID 87358803
N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide
CID 89492756
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide
CID 87289066

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide?
The IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide (CID 130328437) is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide.
What is the SMILES notation for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide?
The canonical SMILES for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide is O=Nc1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)C(F)(F)F)c1F.
What is the InChIKey of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide?
The InChIKey is JKQUJMBZFIYNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6BrF13N2O2/c19-9-5-6(14(21,16(24,25)26)17(27,28)29)4-8(15(22,23)18(30,31)32)12(9)33-13(35)7-2-1-3-10(34-36)11(7)20/h1-5H,(H,33,35).
What are the key properties of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide?
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide has a molecular weight of 609.14 g/mol, XLogP of 8.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide is sourced from PubChem (CID 130328437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).