5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

C13H15F3O2 — CID 527103

IUPAC5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
SMILESCOCCCCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3
InChIKeyVYKSRLDHXQURKA-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.70
Rot. Bonds6

About 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one

5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 527103) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
PubChem CID527103
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
SMILESCOCCCCC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3
InChIKeyVYKSRLDHXQURKA-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one (CID 527103) is 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one is COCCCCC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is VYKSRLDHXQURKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3.
What are the key properties of 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one?
5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one has a molecular weight of 260.25 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one is sourced from PubChem (CID 527103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).