N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide

C9H7BrF3NO2 — CID 22106733

IUPACN-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(Br)cc1CO)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2/c10-6-1-2-7(5(3-6)4-15)14-8(16)9(11,12)13/h1-3,15H,4H2,(H,14,16)
InChIKeyITVNILUEBRRAFC-UHFFFAOYSA-N
MW298.06 g/mol
LogP2.44
Rot. Bonds2

About N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide

N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 22106733) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID22106733
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC NameN-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(Br)cc1CO)C(F)(F)F
InChIInChI=1S/C9H7BrF3NO2/c10-6-1-2-7(5(3-6)4-15)14-8(16)9(11,12)13/h1-3,15H,4H2,(H,14,16)
InChIKeyITVNILUEBRRAFC-UHFFFAOYSA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide (CID 22106733) is N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide is O=C(Nc1ccc(Br)cc1CO)C(F)(F)F.
What is the InChIKey of N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is ITVNILUEBRRAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c10-6-1-2-7(5(3-6)4-15)14-8(16)9(11,12)13/h1-3,15H,4H2,(H,14,16).
What are the key properties of N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide?
N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 298.06 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(hydroxymethyl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22106733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).