3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline

C12H17FN2O2 — CID 131733883

IUPAC3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline
SMILESCNCc1cc(N)cc(F)c1O[C@@H]1CCOC1
InChIInChI=1S/C12H17FN2O2/c1-15-6-8-4-9(14)5-11(13)12(8)17-10-2-3-16-7-10/h4-5,10,15H,2-3,6-7,14H2,1H3/t10-/m1/s1
InChIKeyGCDKQKKZYKVINL-SNVBAGLBSA-N
MW240.28 g/mol
LogP1.29
Rot. Bonds4

About 3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline

3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline (PubChem CID 131733883) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline.

Molecular Properties

Compound Name3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline
PubChem CID131733883
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline
SMILESCNCc1cc(N)cc(F)c1O[C@@H]1CCOC1
InChIInChI=1S/C12H17FN2O2/c1-15-6-8-4-9(14)5-11(13)12(8)17-10-2-3-16-7-10/h4-5,10,15H,2-3,6-7,14H2,1H3/t10-/m1/s1
InChIKeyGCDKQKKZYKVINL-SNVBAGLBSA-N
XLogP1.29
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline?
The IUPAC name of 3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline (CID 131733883) is 3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline.
What is the SMILES notation for 3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline?
The canonical SMILES for 3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline is CNCc1cc(N)cc(F)c1O[C@@H]1CCOC1.
What is the InChIKey of 3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline?
The InChIKey is GCDKQKKZYKVINL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-15-6-8-4-9(14)5-11(13)12(8)17-10-2-3-16-7-10/h4-5,10,15H,2-3,6-7,14H2,1H3/t10-/m1/s1.
What are the key properties of 3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline?
3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline has a molecular weight of 240.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(methylaminomethyl)-4-[(3R)-oxolan-3-yl]oxyaniline is sourced from PubChem (CID 131733883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).