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

C18H13Br2F7N2O2 — CID 89492756

IUPACN-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide
SMILESCNc1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)c1OC
InChIInChI=1S/C18H13Br2F7N2O2/c1-28-12-5-3-4-9(14(12)31-2)15(30)29-13-10(19)6-8(7-11(13)20)16(21,17(22,23)24)18(25,26)27/h3-7,28H,1-2H3,(H,29,30)
InChIKeyQIXBJMDZVJIZTN-UHFFFAOYSA-N
MW582.11 g/mol
LogP6.80
Rot. Bonds5

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

N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide (PubChem CID 89492756) has the molecular formula C18H13Br2F7N2O2 and a molecular weight of 582.11 g/mol. Its IUPAC name is N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide.

Molecular Properties

Compound NameN-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide
PubChem CID89492756
Molecular FormulaC18H13Br2F7N2O2
Molecular Weight582.11 g/mol
Exact Mass579.92
IUPAC NameN-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide
SMILESCNc1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)c1OC
InChIInChI=1S/C18H13Br2F7N2O2/c1-28-12-5-3-4-9(14(12)31-2)15(30)29-13-10(19)6-8(7-11(13)20)16(21,17(22,23)24)18(25,26)27/h3-7,28H,1-2H3,(H,29,30)
InChIKeyQIXBJMDZVJIZTN-UHFFFAOYSA-N
XLogP6.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.11
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxybenzamide;3-amino-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-N-methylbenzamide
CID 157470708
2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide
CID 87289162
N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide
CID 118448945
N-(2,6-dibromo-4-methylphenyl)-2-(methylamino)benzamide
CID 61377648
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
3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide
CID 155051797
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-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide
CID 140761663
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
3-amino-N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide;N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoro-3-(propylamino)benzamide;methanol
CID 160770244
2-fluoro-3-(methylamino)-N-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-sulfanyl-6-(trifluoromethyl)phenyl]benzamide
CID 130328582
N-(2-bromo-6-fluorophenyl)-2-(methylamino)benzamide
CID 107601184

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide?
The IUPAC name of N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide (CID 89492756) is N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide.
What is the SMILES notation for N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide?
The canonical SMILES for N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide is CNc1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Br)c1OC.
What is the InChIKey of N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide?
The InChIKey is QIXBJMDZVJIZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2F7N2O2/c1-28-12-5-3-4-9(14(12)31-2)15(30)29-13-10(19)6-8(7-11(13)20)16(21,17(22,23)24)18(25,26)27/h3-7,28H,1-2H3,(H,29,30).
What are the key properties of N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide?
N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide has a molecular weight of 582.11 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide is sourced from PubChem (CID 89492756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).