2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide

C16H9BrF7NO — CID 122443667

IUPAC2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(Br)cc(CC(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
InChIInChI=1S/C16H9BrF7NO/c1-6-2-7(4-8(17)3-6)5-9(26)25-15-13(20)11(18)10(16(22,23)24)12(19)14(15)21/h2-4H,5H2,1H3,(H,25,26)
InChIKeyOKHBGIRKADCDKX-UHFFFAOYSA-N
MW444.14 g/mol
LogP5.51
Rot. Bonds3

About 2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide

2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 122443667) has the molecular formula C16H9BrF7NO and a molecular weight of 444.14 g/mol. Its IUPAC name is 2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID122443667
Molecular FormulaC16H9BrF7NO
Molecular Weight444.14 g/mol
Exact Mass442.98
IUPAC Name2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(Br)cc(CC(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
InChIInChI=1S/C16H9BrF7NO/c1-6-2-7(4-8(17)3-6)5-9(26)25-15-13(20)11(18)10(16(22,23)24)12(19)14(15)21/h2-4H,5H2,1H3,(H,25,26)
InChIKeyOKHBGIRKADCDKX-UHFFFAOYSA-N
XLogP5.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.14
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide (CID 122443667) is 2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide is Cc1cc(Br)cc(CC(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1.
What is the InChIKey of 2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OKHBGIRKADCDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF7NO/c1-6-2-7(4-8(17)3-6)5-9(26)25-15-13(20)11(18)10(16(22,23)24)12(19)14(15)21/h2-4H,5H2,1H3,(H,25,26).
What are the key properties of 2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide?
2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 444.14 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 122443667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).