1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one

C19H20F3NO2 — CID 67342598

IUPAC1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H20F3NO2/c1-2-3-4-5-6-17(24)14-7-12-18(23-13-14)25-16-10-8-15(9-11-16)19(20,21)22/h7-13H,2-6H2,1H3
InChIKeyZPWRHGMNMWONIA-UHFFFAOYSA-N
MW351.37 g/mol
LogP6.05
Rot. Bonds8

About 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one

1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one (PubChem CID 67342598) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one.

Molecular Properties

Compound Name1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one
PubChem CID67342598
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C19H20F3NO2/c1-2-3-4-5-6-17(24)14-7-12-18(23-13-14)25-16-10-8-15(9-11-16)19(20,21)22/h7-13H,2-6H2,1H3
InChIKeyZPWRHGMNMWONIA-UHFFFAOYSA-N
XLogP6.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one?
The IUPAC name of 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one (CID 67342598) is 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one.
What is the SMILES notation for 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one?
The canonical SMILES for 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one is CCCCCCC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one?
The InChIKey is ZPWRHGMNMWONIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-2-3-4-5-6-17(24)14-7-12-18(23-13-14)25-16-10-8-15(9-11-16)19(20,21)22/h7-13H,2-6H2,1H3.
What are the key properties of 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one?
1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one has a molecular weight of 351.37 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptan-1-one is sourced from PubChem (CID 67342598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).