3-chloro-4-fluoro-N-methoxy-N-oxidoaniline

C7H6ClFNO2- — CID 163765964

IUPAC3-chloro-4-fluoro-N-methoxy-N-oxidoaniline
SMILESCON([O-])c1ccc(F)c(Cl)c1
InChIInChI=1S/C7H6ClFNO2/c1-12-10(11)5-2-3-7(9)6(8)4-5/h2-4H,1H3/q-1
InChIKeyMCHSFVFVVGLSSQ-UHFFFAOYSA-N
MW190.58 g/mol
LogP2.34
Rot. Bonds2

About 3-chloro-4-fluoro-N-methoxy-N-oxidoaniline

3-chloro-4-fluoro-N-methoxy-N-oxidoaniline (PubChem CID 163765964) has the molecular formula C7H6ClFNO2- and a molecular weight of 190.58 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-methoxy-N-oxidoaniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-methoxy-N-oxidoaniline
PubChem CID163765964
Molecular FormulaC7H6ClFNO2-
Molecular Weight190.58 g/mol
Exact Mass190.01
IUPAC Name3-chloro-4-fluoro-N-methoxy-N-oxidoaniline
SMILESCON([O-])c1ccc(F)c(Cl)c1
InChIInChI=1S/C7H6ClFNO2/c1-12-10(11)5-2-3-7(9)6(8)4-5/h2-4H,1H3/q-1
InChIKeyMCHSFVFVVGLSSQ-UHFFFAOYSA-N
XLogP2.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.58
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-methoxy-N-oxidoaniline?
The IUPAC name of 3-chloro-4-fluoro-N-methoxy-N-oxidoaniline (CID 163765964) is 3-chloro-4-fluoro-N-methoxy-N-oxidoaniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-methoxy-N-oxidoaniline?
The canonical SMILES for 3-chloro-4-fluoro-N-methoxy-N-oxidoaniline is CON([O-])c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-methoxy-N-oxidoaniline?
The InChIKey is MCHSFVFVVGLSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFNO2/c1-12-10(11)5-2-3-7(9)6(8)4-5/h2-4H,1H3/q-1.
What are the key properties of 3-chloro-4-fluoro-N-methoxy-N-oxidoaniline?
3-chloro-4-fluoro-N-methoxy-N-oxidoaniline has a molecular weight of 190.58 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-methoxy-N-oxidoaniline is sourced from PubChem (CID 163765964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).