3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine

C12H17FN2O — CID 60790197

IUPAC3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine
SMILESCN(c1cccc(F)c1N)C1CCOCC1
InChIInChI=1S/C12H17FN2O/c1-15(9-5-7-16-8-6-9)11-4-2-3-10(13)12(11)14/h2-4,9H,5-8,14H2,1H3
InChIKeyAQPTVPGHYHEPKT-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.02
Rot. Bonds2

About 3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine

3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine (PubChem CID 60790197) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine
PubChem CID60790197
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine
SMILESCN(c1cccc(F)c1N)C1CCOCC1
InChIInChI=1S/C12H17FN2O/c1-15(9-5-7-16-8-6-9)11-4-2-3-10(13)12(11)14/h2-4,9H,5-8,14H2,1H3
InChIKeyAQPTVPGHYHEPKT-UHFFFAOYSA-N
XLogP2.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine 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 3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine (CID 60790197) is 3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine is CN(c1cccc(F)c1N)C1CCOCC1.
What is the InChIKey of 3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
The InChIKey is AQPTVPGHYHEPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-15(9-5-7-16-8-6-9)11-4-2-3-10(13)12(11)14/h2-4,9H,5-8,14H2,1H3.
What are the key properties of 3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine?
3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine has a molecular weight of 224.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-methyl-1-N-(oxan-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 60790197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).