4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine

C21H26ClFN2O2 — CID 170931594

IUPAC4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine
SMILESCC1CN(c2cc(Oc3ccc(C(C)(C)C)c(F)c3Cl)ccn2)CC(C)O1
InChIInChI=1S/C21H26ClFN2O2/c1-13-11-25(12-14(2)26-13)18-10-15(8-9-24-18)27-17-7-6-16(21(3,4)5)20(23)19(17)22/h6-10,13-14H,11-12H2,1-5H3
InChIKeyZPTRNYRCNLUZAT-UHFFFAOYSA-N
MW392.90 g/mol
LogP5.58
Rot. Bonds3

About 4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine

4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine (PubChem CID 170931594) has the molecular formula C21H26ClFN2O2 and a molecular weight of 392.90 g/mol. Its IUPAC name is 4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine
PubChem CID170931594
Molecular FormulaC21H26ClFN2O2
Molecular Weight392.90 g/mol
Exact Mass392.17
IUPAC Name4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine
SMILESCC1CN(c2cc(Oc3ccc(C(C)(C)C)c(F)c3Cl)ccn2)CC(C)O1
InChIInChI=1S/C21H26ClFN2O2/c1-13-11-25(12-14(2)26-13)18-10-15(8-9-24-18)27-17-7-6-16(21(3,4)5)20(23)19(17)22/h6-10,13-14H,11-12H2,1-5H3
InChIKeyZPTRNYRCNLUZAT-UHFFFAOYSA-N
XLogP5.58
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.90
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine (CID 170931594) is 4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine is CC1CN(c2cc(Oc3ccc(C(C)(C)C)c(F)c3Cl)ccn2)CC(C)O1.
What is the InChIKey of 4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine?
The InChIKey is ZPTRNYRCNLUZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O2/c1-13-11-25(12-14(2)26-13)18-10-15(8-9-24-18)27-17-7-6-16(21(3,4)5)20(23)19(17)22/h6-10,13-14H,11-12H2,1-5H3.
What are the key properties of 4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine?
4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine has a molecular weight of 392.90 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butyl-2-chloro-3-fluorophenoxy)-2-pyridinyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 170931594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).