1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene

C9H7BrF3NO — CID 123378007

IUPAC1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene
SMILESO=NCc1ccc(Br)c(CC(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO/c10-8-2-1-6(5-14-15)3-7(8)4-9(11,12)13/h1-3H,4-5H2
InChIKeyDFEQZKDJOUITMY-UHFFFAOYSA-N
MW282.06 g/mol
LogP3.82
Rot. Bonds3

About 1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene

1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene (PubChem CID 123378007) has the molecular formula C9H7BrF3NO and a molecular weight of 282.06 g/mol. Its IUPAC name is 1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene
PubChem CID123378007
Molecular FormulaC9H7BrF3NO
Molecular Weight282.06 g/mol
Exact Mass280.97
IUPAC Name1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene
SMILESO=NCc1ccc(Br)c(CC(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO/c10-8-2-1-6(5-14-15)3-7(8)4-9(11,12)13/h1-3H,4-5H2
InChIKeyDFEQZKDJOUITMY-UHFFFAOYSA-N
XLogP3.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.06
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene?
The IUPAC name of 1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene (CID 123378007) is 1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene.
What is the SMILES notation for 1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene?
The canonical SMILES for 1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene is O=NCc1ccc(Br)c(CC(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene?
The InChIKey is DFEQZKDJOUITMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO/c10-8-2-1-6(5-14-15)3-7(8)4-9(11,12)13/h1-3H,4-5H2.
What are the key properties of 1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene?
1-bromo-4-(nitrosomethyl)-2-(2,2,2-trifluoroethyl)benzene has a molecular weight of 282.06 g/mol, XLogP of 3.82, 3 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-(2,2,2-trifluoroethyl)benzene is sourced from PubChem (CID 123378007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).