1,2,5-trifluoro-3-(nitrosomethyl)benzene

C7H4F3NO — CID 91173927

IUPAC1,2,5-trifluoro-3-(nitrosomethyl)benzene
SMILESO=NCc1cc(F)cc(F)c1F
InChIInChI=1S/C7H4F3NO/c8-5-1-4(3-11-12)7(10)6(9)2-5/h1-2H,3H2
InChIKeyUERQAZAUQMZCGZ-UHFFFAOYSA-N
MW175.11 g/mol
LogP2.37
Rot. Bonds2

About 1,2,5-trifluoro-3-(nitrosomethyl)benzene

1,2,5-trifluoro-3-(nitrosomethyl)benzene (PubChem CID 91173927) has the molecular formula C7H4F3NO and a molecular weight of 175.11 g/mol. Its IUPAC name is 1,2,5-trifluoro-3-(nitrosomethyl)benzene.

Molecular Properties

Compound Name1,2,5-trifluoro-3-(nitrosomethyl)benzene
PubChem CID91173927
Molecular FormulaC7H4F3NO
Molecular Weight175.11 g/mol
Exact Mass175.02
IUPAC Name1,2,5-trifluoro-3-(nitrosomethyl)benzene
SMILESO=NCc1cc(F)cc(F)c1F
InChIInChI=1S/C7H4F3NO/c8-5-1-4(3-11-12)7(10)6(9)2-5/h1-2H,3H2
InChIKeyUERQAZAUQMZCGZ-UHFFFAOYSA-N
XLogP2.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.11
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,2,5-trifluoro-3-(nitrosomethyl)benzene?
The IUPAC name of 1,2,5-trifluoro-3-(nitrosomethyl)benzene (CID 91173927) is 1,2,5-trifluoro-3-(nitrosomethyl)benzene.
What is the SMILES notation for 1,2,5-trifluoro-3-(nitrosomethyl)benzene?
The canonical SMILES for 1,2,5-trifluoro-3-(nitrosomethyl)benzene is O=NCc1cc(F)cc(F)c1F.
What is the InChIKey of 1,2,5-trifluoro-3-(nitrosomethyl)benzene?
The InChIKey is UERQAZAUQMZCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO/c8-5-1-4(3-11-12)7(10)6(9)2-5/h1-2H,3H2.
What are the key properties of 1,2,5-trifluoro-3-(nitrosomethyl)benzene?
1,2,5-trifluoro-3-(nitrosomethyl)benzene has a molecular weight of 175.11 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trifluoro-3-(nitrosomethyl)benzene is sourced from PubChem (CID 91173927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).