1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one

C19H16F6O3 — CID 174483817

IUPAC1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
SMILESO=C(CCc1ccccc1OC(F)(F)F)CCc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H16F6O3/c20-18(21,22)27-16-7-3-1-5-13(16)9-11-15(26)12-10-14-6-2-4-8-17(14)28-19(23,24)25/h1-8H,9-12H2
InChIKeyAXFMOOHEDJCENW-UHFFFAOYSA-N
MW406.32 g/mol
LogP5.62
Rot. Bonds8

About 1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one

1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one (PubChem CID 174483817) has the molecular formula C19H16F6O3 and a molecular weight of 406.32 g/mol. Its IUPAC name is 1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
PubChem CID174483817
Molecular FormulaC19H16F6O3
Molecular Weight406.32 g/mol
Exact Mass406.10
IUPAC Name1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
SMILESO=C(CCc1ccccc1OC(F)(F)F)CCc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H16F6O3/c20-18(21,22)27-16-7-3-1-5-13(16)9-11-15(26)12-10-14-6-2-4-8-17(14)28-19(23,24)25/h1-8H,9-12H2
InChIKeyAXFMOOHEDJCENW-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

1,5-bis[5-chloro-2-(trifluoromethoxy)phenyl]pentan-3-one
CID 175245898
1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
CID 53433961
3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119233204
2-methyl-3-[methyl-[3-[2-(trifluoromethoxy)phenyl]propanoyl]amino]propanoic acid
CID 119228746
N-[3-(aminomethyl)pentan-3-yl]-3-[2-(trifluoromethoxy)phenyl]propanamide
CID 119571159
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid
CID 119168879
N-piperidin-4-yl-3-[2-(trifluoromethoxy)phenyl]propanamide
CID 119389217
2-[2-(trifluoromethoxy)phenyl]ethyl formate
CID 87333917
2-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethylsulfanyl]acetic acid
CID 119242544
N-(2-amino-2-phenylethyl)-3-[2-(trifluoromethoxy)phenyl]propanamide;hydrochloride
CID 119529048
1-[4-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 119562922

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one?
The IUPAC name of 1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one (CID 174483817) is 1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one.
What is the SMILES notation for 1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one?
The canonical SMILES for 1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one is O=C(CCc1ccccc1OC(F)(F)F)CCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one?
The InChIKey is AXFMOOHEDJCENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O3/c20-18(21,22)27-16-7-3-1-5-13(16)9-11-15(26)12-10-14-6-2-4-8-17(14)28-19(23,24)25/h1-8H,9-12H2.
What are the key properties of 1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one?
1,5-bis[2-(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[2-(trifluoromethoxy)phenyl]pentan-3-one is sourced from PubChem (CID 174483817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).