2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide

C18H8BrF12NO — CID 154036830

IUPAC2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
SMILESNC(=O)c1ccccc1-c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H8BrF12NO/c19-11-6-7(14(20,17(26,27)28)16(24,25)18(29,30)31)5-10(15(21,22)23)12(11)8-3-1-2-4-9(8)13(32)33/h1-6H,(H2,32,33)
InChIKeyXSBURDWYMZARIU-UHFFFAOYSA-N
MW562.15 g/mol
LogP7.16
Rot. Bonds4

About 2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide

2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide (PubChem CID 154036830) has the molecular formula C18H8BrF12NO and a molecular weight of 562.15 g/mol. Its IUPAC name is 2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
PubChem CID154036830
Molecular FormulaC18H8BrF12NO
Molecular Weight562.15 g/mol
Exact Mass560.96
IUPAC Name2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
SMILESNC(=O)c1ccccc1-c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H8BrF12NO/c19-11-6-7(14(20,17(26,27)28)16(24,25)18(29,30)31)5-10(15(21,22)23)12(11)8-3-1-2-4-9(8)13(32)33/h1-6H,(H2,32,33)
InChIKeyXSBURDWYMZARIU-UHFFFAOYSA-N
XLogP7.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.15
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-cyanobenzamide
CID 87089029
1-bromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(trifluoromethyl)benzene
CID 173054694
3-(2-carbamoylphenyl)-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]-N-methylbenzamide
CID 87359863
2-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 69461429
1,5-dibromo-2-(2-fluorophenyl)-3-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 173054680
2-bromo-3,5-bis(trifluoromethyl)benzamide
CID 134640617
2-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 140533162
1,3-dibromo-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 87301204
5-bromo-2,4-bis(trifluoromethyl)benzamide
CID 134640615
2-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[(3-cyanobenzoyl)amino]-N-methylbenzamide
CID 154036819
2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide
CID 118065366
1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone
CID 58297526

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide (CID 154036830) is 2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide is NC(=O)c1ccccc1-c1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?
The InChIKey is XSBURDWYMZARIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrF12NO/c19-11-6-7(14(20,17(26,27)28)16(24,25)18(29,30)31)5-10(15(21,22)23)12(11)8-3-1-2-4-9(8)13(32)33/h1-6H,(H2,32,33).
What are the key properties of 2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?
2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide has a molecular weight of 562.15 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 154036830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).