ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline

C13H16FN3O — CID 171509261

IUPACethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline
SMILESCC.Cc1cncnc1Oc1ccc(N)cc1F
InChIInChI=1S/C11H10FN3O.C2H6/c1-7-5-14-6-15-11(7)16-10-3-2-8(13)4-9(10)12;1-2/h2-6H,13H2,1H3;1-2H3
InChIKeyYZTGAVIMSJPNCV-UHFFFAOYSA-N
MW249.29 g/mol
LogP3.32
Rot. Bonds2

About ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline

ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline (PubChem CID 171509261) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline.

Molecular Properties

Compound Nameethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline
PubChem CID171509261
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Nameethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline
SMILESCC.Cc1cncnc1Oc1ccc(N)cc1F
InChIInChI=1S/C11H10FN3O.C2H6/c1-7-5-14-6-15-11(7)16-10-3-2-8(13)4-9(10)12;1-2/h2-6H,13H2,1H3;1-2H3
InChIKeyYZTGAVIMSJPNCV-UHFFFAOYSA-N
XLogP3.32
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidine
CID 141105687
4-(4-amino-2-fluorophenoxy)-6-methoxyquinazolin-7-ol;ethane
CID 144548495
4-(2-fluorophenoxy)pyrimidin-5-amine
CID 79917585
3-fluoro-4-(3-methylquinoxalin-2-yl)oxyaniline
CID 62375219
3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyaniline
CID 59424634
4-(5-iodopyrimidin-4-yl)oxy-3-(trifluoromethyl)aniline
CID 66342844
4-[(3-chloro-4-pyridinyl)oxy]-3-fluoroaniline
CID 79840437
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728
ethane;3-fluoro-4-[(6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]aniline
CID 143171765
4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline
CID 141284717
3-fluoro-4-phthalazin-1-yloxyaniline
CID 43517076
4-(2,6-dimethylpyrimidin-4-yl)oxy-3-fluoroaniline
CID 54939493

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline?
The IUPAC name of ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline (CID 171509261) is ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline.
What is the SMILES notation for ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline?
The canonical SMILES for ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline is CC.Cc1cncnc1Oc1ccc(N)cc1F.
What is the InChIKey of ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline?
The InChIKey is YZTGAVIMSJPNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O.C2H6/c1-7-5-14-6-15-11(7)16-10-3-2-8(13)4-9(10)12;1-2/h2-6H,13H2,1H3;1-2H3.
What are the key properties of ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline?
ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline has a molecular weight of 249.29 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-4-(5-methylpyrimidin-4-yl)oxyaniline is sourced from PubChem (CID 171509261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).