N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide

C21H16BrF11N2O — CID 156787357

IUPACN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide
SMILESCC(C)CNc1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F
InChIInChI=1S/C21H16BrF11N2O/c1-9(2)8-34-14-5-3-4-11(15(14)23)17(36)35-16-12(19(25,26)27)6-10(7-13(16)22)18(24,20(28,29)30)21(31,32)33/h3-7,9,34H,8H2,1-2H3,(H,35,36)
InChIKeyLVRMBMQFLBUTOF-UHFFFAOYSA-N
MW601.25 g/mol
LogP8.22
Rot. Bonds6

About N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide (PubChem CID 156787357) has the molecular formula C21H16BrF11N2O and a molecular weight of 601.25 g/mol. Its IUPAC name is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide.

Molecular Properties

Compound NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide
PubChem CID156787357
Molecular FormulaC21H16BrF11N2O
Molecular Weight601.25 g/mol
Exact Mass600.03
IUPAC NameN-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide
SMILESCC(C)CNc1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F
InChIInChI=1S/C21H16BrF11N2O/c1-9(2)8-34-14-5-3-4-11(15(14)23)17(36)35-16-12(19(25,26)27)6-10(7-13(16)22)18(24,20(28,29)30)21(31,32)33/h3-7,9,34H,8H2,1-2H3,(H,35,36)
InChIKeyLVRMBMQFLBUTOF-UHFFFAOYSA-N
XLogP8.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.25
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
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-[(4-fluorobenzoyl)-methylamino]benzamide
CID 87288995
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(hydroxyamino)benzenecarbothioamide
CID 170782745
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
3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 162620992
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
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
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
N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethylsulfinyl)phenyl]carbamoyl]-2-fluorophenyl]-N'-methyl-N'-(2,2,2-trifluoroethyl)oxamide
CID 118358058
N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide
CID 89492756

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide?
The IUPAC name of 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) is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide.
What is the SMILES notation for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide?
The canonical SMILES for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide is CC(C)CNc1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F.
What is the InChIKey of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide?
The InChIKey is LVRMBMQFLBUTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF11N2O/c1-9(2)8-34-14-5-3-4-11(15(14)23)17(36)35-16-12(19(25,26)27)6-10(7-13(16)22)18(24,20(28,29)30)21(31,32)33/h3-7,9,34H,8H2,1-2H3,(H,35,36).
What are the key properties of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide?
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide has a molecular weight of 601.25 g/mol, XLogP of 8.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 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-(trifluoromethyl)phenyl]-2-fluoro-3-(2-methylpropylamino)benzamide is sourced from PubChem (CID 156787357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).