4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline

C21H22F2N4O2 — CID 90028546

IUPAC4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline
SMILESCC1(C)COc2c(Oc3ccc(N)cc3F)ccnc2N1.Nc1ccc(F)cc1
InChIInChI=1S/C15H16FN3O2.C6H6FN/c1-15(2)8-20-13-12(5-6-18-14(13)19-15)21-11-4-3-9(17)7-10(11)16;7-5-1-3-6(8)4-2-5/h3-7H,8,17H2,1-2H3,(H,18,19);1-4H,8H2
InChIKeyDNYXZDMTOLWGBE-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.59
Rot. Bonds2

About 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline

4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline (PubChem CID 90028546) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline.

Molecular Properties

Compound Name4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline
PubChem CID90028546
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline
SMILESCC1(C)COc2c(Oc3ccc(N)cc3F)ccnc2N1.Nc1ccc(F)cc1
InChIInChI=1S/C15H16FN3O2.C6H6FN/c1-15(2)8-20-13-12(5-6-18-14(13)19-15)21-11-4-3-9(17)7-10(11)16;7-5-1-3-6(8)4-2-5/h3-7H,8,17H2,1-2H3,(H,18,19);1-4H,8H2
InChIKeyDNYXZDMTOLWGBE-UHFFFAOYSA-N
XLogP4.59
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]aniline;4-fluoroaniline
CID 118482854
4-(4-amino-2-fluorophenoxy)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 59852945
4-(4-amino-2-fluorophenoxy)-N-methylpyridin-2-amine
CID 67252307
3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyaniline
CID 155679210
4-(4-amino-2-fluorophenoxy)-3-dimethylphosphorylpyridin-2-amine
CID 171509235
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
5-(4-amino-2-fluorophenoxy)-4-chloro-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
CID 129014364
4-(4-amino-2-fluorophenoxy)-7-methoxyquinolin-6-ol
CID 67522286
4-(3,3-difluoropyrrolo[2,3-b]pyridin-4-yl)oxy-3-fluoroaniline
CID 158489507
3-fluoro-4-(2-methylthieno[3,2-b]pyridin-7-yl)oxyaniline
CID 67471953
4-(2-aminophenoxy)-3-fluoroaniline
CID 66486737
N-[4-(4-amino-2-fluorophenoxy)-3-chloro-2-pyridinyl]formamide
CID 164738458

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline?
The IUPAC name of 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline (CID 90028546) is 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline.
What is the SMILES notation for 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline?
The canonical SMILES for 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline is CC1(C)COc2c(Oc3ccc(N)cc3F)ccnc2N1.Nc1ccc(F)cc1.
What is the InChIKey of 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline?
The InChIKey is DNYXZDMTOLWGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2.C6H6FN/c1-15(2)8-20-13-12(5-6-18-14(13)19-15)21-11-4-3-9(17)7-10(11)16;7-5-1-3-6(8)4-2-5/h3-7H,8,17H2,1-2H3,(H,18,19);1-4H,8H2.
What are the key properties of 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline?
4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline has a molecular weight of 400.43 g/mol, XLogP of 4.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyl-2,4-dihydropyrido[3,2-b][1,4]oxazin-8-yl)oxy]-3-fluoroaniline;4-fluoroaniline is sourced from PubChem (CID 90028546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).