N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide

C9H7BrF3NO3S — CID 86707640

IUPACN-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Br)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO3S/c1-5(15)14-6-2-3-7(10)8(4-6)18(16,17)9(11,12)13/h2-4H,1H3,(H,14,15)
InChIKeyPSDXVBMEKZZZJQ-UHFFFAOYSA-N
MW346.12 g/mol
LogP2.70
Rot. Bonds2

About N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide

N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide (PubChem CID 86707640) has the molecular formula C9H7BrF3NO3S and a molecular weight of 346.12 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide
PubChem CID86707640
Molecular FormulaC9H7BrF3NO3S
Molecular Weight346.12 g/mol
Exact Mass344.93
IUPAC NameN-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Br)c(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO3S/c1-5(15)14-6-2-3-7(10)8(4-6)18(16,17)9(11,12)13/h2-4H,1H3,(H,14,15)
InChIKeyPSDXVBMEKZZZJQ-UHFFFAOYSA-N
XLogP2.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide (CID 86707640) is N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide is CC(=O)Nc1ccc(Br)c(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide?
The InChIKey is PSDXVBMEKZZZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3S/c1-5(15)14-6-2-3-7(10)8(4-6)18(16,17)9(11,12)13/h2-4H,1H3,(H,14,15).
What are the key properties of N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide?
N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide has a molecular weight of 346.12 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 86707640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).