4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline

C11H9ClFN3O — CID 168937901

IUPAC4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline
SMILESCc1cc(N)cc(F)c1Oc1ncc(Cl)cn1
InChIInChI=1S/C11H9ClFN3O/c1-6-2-8(14)3-9(13)10(6)17-11-15-4-7(12)5-16-11/h2-5H,14H2,1H3
InChIKeyOSLRQSSGNKSFJR-UHFFFAOYSA-N
MW253.66 g/mol
LogP2.95
Rot. Bonds2

About 4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline

4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline (PubChem CID 168937901) has the molecular formula C11H9ClFN3O and a molecular weight of 253.66 g/mol. Its IUPAC name is 4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline.

Molecular Properties

Compound Name4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline
PubChem CID168937901
Molecular FormulaC11H9ClFN3O
Molecular Weight253.66 g/mol
Exact Mass253.04
IUPAC Name4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline
SMILESCc1cc(N)cc(F)c1Oc1ncc(Cl)cn1
InChIInChI=1S/C11H9ClFN3O/c1-6-2-8(14)3-9(13)10(6)17-11-15-4-7(12)5-16-11/h2-5H,14H2,1H3
InChIKeyOSLRQSSGNKSFJR-UHFFFAOYSA-N
XLogP2.95
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 52.95
H-Bond Donors ≤ 51
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 4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline?
The IUPAC name of 4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline (CID 168937901) is 4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline.
What is the SMILES notation for 4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline?
The canonical SMILES for 4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline is Cc1cc(N)cc(F)c1Oc1ncc(Cl)cn1.
What is the InChIKey of 4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline?
The InChIKey is OSLRQSSGNKSFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O/c1-6-2-8(14)3-9(13)10(6)17-11-15-4-7(12)5-16-11/h2-5H,14H2,1H3.
What are the key properties of 4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline?
4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline has a molecular weight of 253.66 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylaniline is sourced from PubChem (CID 168937901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).