1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone

C14H9ClF3NO2 — CID 57393245

IUPAC1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1ccc(C(F)(F)F)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C14H9ClF3NO2/c15-13-6-1-9(7-19-13)12(20)8-21-11-4-2-10(3-5-11)14(16,17)18/h1-7H,8H2
InChIKeyQBPZYDZCMILWTJ-UHFFFAOYSA-N
MW315.68 g/mol
LogP4.02
Rot. Bonds4

About 1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone

1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone (PubChem CID 57393245) has the molecular formula C14H9ClF3NO2 and a molecular weight of 315.68 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone
PubChem CID57393245
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.68 g/mol
Exact Mass315.03
IUPAC Name1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone
SMILESO=C(COc1ccc(C(F)(F)F)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C14H9ClF3NO2/c15-13-6-1-9(7-19-13)12(20)8-21-11-4-2-10(3-5-11)14(16,17)18/h1-7H,8H2
InChIKeyQBPZYDZCMILWTJ-UHFFFAOYSA-N
XLogP4.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone (CID 57393245) is 1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone is O=C(COc1ccc(C(F)(F)F)cc1)c1ccc(Cl)nc1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone?
The InChIKey is QBPZYDZCMILWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2/c15-13-6-1-9(7-19-13)12(20)8-21-11-4-2-10(3-5-11)14(16,17)18/h1-7H,8H2.
What are the key properties of 1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone?
1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 315.68 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-2-[4-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 57393245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).