1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one

C19H16F6O3 — CID 150145529

IUPAC1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
SMILESO=C(CCc1cccc(OC(F)(F)F)c1)CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H16F6O3/c20-18(21,22)27-16-5-1-3-13(11-16)7-9-15(26)10-8-14-4-2-6-17(12-14)28-19(23,24)25/h1-6,11-12H,7-10H2
InChIKeyFEECQQLWLMZQHS-UHFFFAOYSA-N
MW406.32 g/mol
LogP5.62
Rot. Bonds8

About 1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one

1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one (PubChem CID 150145529) has the molecular formula C19H16F6O3 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
PubChem CID150145529
Molecular FormulaC19H16F6O3
Molecular Weight406.32 g/mol
Exact Mass406.10
IUPAC Name1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
SMILESO=C(CCc1cccc(OC(F)(F)F)c1)CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H16F6O3/c20-18(21,22)27-16-5-1-3-13(11-16)7-9-15(26)10-8-14-4-2-6-17(12-14)28-19(23,24)25/h1-6,11-12H,7-10H2
InChIKeyFEECQQLWLMZQHS-UHFFFAOYSA-N
XLogP5.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.32
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one?
The IUPAC name of 1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one (CID 150145529) is 1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one.
What is the SMILES notation for 1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one?
The canonical SMILES for 1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one is O=C(CCc1cccc(OC(F)(F)F)c1)CCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one?
The InChIKey is FEECQQLWLMZQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O3/c20-18(21,22)27-16-5-1-3-13(11-16)7-9-15(26)10-8-14-4-2-6-17(12-14)28-19(23,24)25/h1-6,11-12H,7-10H2.
What are the key properties of 1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one?
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one has a molecular weight of 406.32 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one is sourced from PubChem (CID 150145529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).