2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

C20H11ClF3N3O — CID 10069651

IUPAC2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3ccc4ccc(Cl)nc4c3)ncn2)cc1
InChIInChI=1S/C20H11ClF3N3O/c21-18-8-4-13-3-7-15(9-17(13)27-18)28-19-10-16(25-11-26-19)12-1-5-14(6-2-12)20(22,23)24/h1-11H
InChIKeyKQGIJEXSNMFWMV-UHFFFAOYSA-N
MW401.78 g/mol
LogP6.16
Rot. Bonds3

About 2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline

2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (PubChem CID 10069651) has the molecular formula C20H11ClF3N3O and a molecular weight of 401.78 g/mol. Its IUPAC name is 2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.

Molecular Properties

Compound Name2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
PubChem CID10069651
Molecular FormulaC20H11ClF3N3O
Molecular Weight401.78 g/mol
Exact Mass401.05
IUPAC Name2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline
SMILESFC(F)(F)c1ccc(-c2cc(Oc3ccc4ccc(Cl)nc4c3)ncn2)cc1
InChIInChI=1S/C20H11ClF3N3O/c21-18-8-4-13-3-7-15(9-17(13)27-18)28-19-10-16(25-11-26-19)12-1-5-14(6-2-12)20(22,23)24/h1-11H
InChIKeyKQGIJEXSNMFWMV-UHFFFAOYSA-N
XLogP6.16
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.78
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The IUPAC name of 2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline (CID 10069651) is 2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline.
What is the SMILES notation for 2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The canonical SMILES for 2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is FC(F)(F)c1ccc(-c2cc(Oc3ccc4ccc(Cl)nc4c3)ncn2)cc1.
What is the InChIKey of 2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
The InChIKey is KQGIJEXSNMFWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3N3O/c21-18-8-4-13-3-7-15(9-17(13)27-18)28-19-10-16(25-11-26-19)12-1-5-14(6-2-12)20(22,23)24/h1-11H.
What are the key properties of 2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline?
2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline has a molecular weight of 401.78 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxyquinoline is sourced from PubChem (CID 10069651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).