4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol

C12H17FN2O2 — CID 81134791

IUPAC4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol
SMILESNc1c(F)cccc1NCC1(O)CCOCC1
InChIInChI=1S/C12H17FN2O2/c13-9-2-1-3-10(11(9)14)15-8-12(16)4-6-17-7-5-12/h1-3,15-16H,4-8,14H2
InChIKeyTXSYLJFICIQMAX-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.36
Rot. Bonds3

About 4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol

4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol (PubChem CID 81134791) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol
PubChem CID81134791
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol
SMILESNc1c(F)cccc1NCC1(O)CCOCC1
InChIInChI=1S/C12H17FN2O2/c13-9-2-1-3-10(11(9)14)15-8-12(16)4-6-17-7-5-12/h1-3,15-16H,4-8,14H2
InChIKeyTXSYLJFICIQMAX-UHFFFAOYSA-N
XLogP1.36
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2-amino-3-fluoroanilino)methyl]cyclopropyl]methanol
CID 115454133
4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol
CID 81131567
1-(2,3-difluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936339
1-[(2,3-difluoroanilino)methyl]cyclohexan-1-ol
CID 61077001
4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol
CID 114947799
1-[(2-amino-3-chloroanilino)methyl]cyclohexan-1-ol
CID 104834640
4-[[(6-hydrazinyl-2-pyridinyl)amino]methyl]oxan-4-ol
CID 81132046
4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 112607096
4-[(2,6-difluorophenoxy)methyl]oxan-4-ol
CID 167772945
2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile
CID 104716841
2-fluoro-6-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 104919925
4-[[(2-amino-5-fluoropyrimidin-4-yl)amino]methyl]oxan-4-ol
CID 81131918

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol?
The IUPAC name of 4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol (CID 81134791) is 4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol is Nc1c(F)cccc1NCC1(O)CCOCC1.
What is the InChIKey of 4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol?
The InChIKey is TXSYLJFICIQMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c13-9-2-1-3-10(11(9)14)15-8-12(16)4-6-17-7-5-12/h1-3,15-16H,4-8,14H2.
What are the key properties of 4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol?
4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol has a molecular weight of 240.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol is sourced from PubChem (CID 81134791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).