1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene

C8H5BrF3NO — CID 123924959

IUPAC1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene
SMILESO=NCc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H5BrF3NO/c9-7-2-1-5(4-13-14)3-6(7)8(10,11)12/h1-3H,4H2
InChIKeyGWBOXBJARDRVQP-UHFFFAOYSA-N
MW268.03 g/mol
LogP3.73
Rot. Bonds2

About 1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene

1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene (PubChem CID 123924959) has the molecular formula C8H5BrF3NO and a molecular weight of 268.03 g/mol. Its IUPAC name is 1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene
PubChem CID123924959
Molecular FormulaC8H5BrF3NO
Molecular Weight268.03 g/mol
Exact Mass266.95
IUPAC Name1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene
SMILESO=NCc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H5BrF3NO/c9-7-2-1-5(4-13-14)3-6(7)8(10,11)12/h1-3H,4H2
InChIKeyGWBOXBJARDRVQP-UHFFFAOYSA-N
XLogP3.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.03
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene (CID 123924959) is 1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene is O=NCc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene?
The InChIKey is GWBOXBJARDRVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO/c9-7-2-1-5(4-13-14)3-6(7)8(10,11)12/h1-3H,4H2.
What are the key properties of 1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene?
1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene has a molecular weight of 268.03 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(nitrosomethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 123924959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).