5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one

C14H17F3O4 — CID 115792191

IUPAC5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
SMILESCOc1cc(OC)c(C(=O)CCCC(F)(F)F)cc1OC
InChIInChI=1S/C14H17F3O4/c1-19-11-8-13(21-3)12(20-2)7-9(11)10(18)5-4-6-14(15,16)17/h7-8H,4-6H2,1-3H3
InChIKeyCDEOTJCTEDAICU-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.63
Rot. Bonds7

About 5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one

5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one (PubChem CID 115792191) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
PubChem CID115792191
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
SMILESCOc1cc(OC)c(C(=O)CCCC(F)(F)F)cc1OC
InChIInChI=1S/C14H17F3O4/c1-19-11-8-13(21-3)12(20-2)7-9(11)10(18)5-4-6-14(15,16)17/h7-8H,4-6H2,1-3H3
InChIKeyCDEOTJCTEDAICU-UHFFFAOYSA-N
XLogP3.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 114970019
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
CID 94258854
1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one
CID 114209847
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206671
3-amino-1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-1-one
CID 117435409
1-(4,5-diamino-2-methoxyphenyl)octadecan-1-one
CID 154279335
5-amino-1-(4-amino-5-chloro-2-methoxyphenyl)-5-propyloctan-1-one;hydrochloride
CID 70063453
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one (CID 115792191) is 5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one is COc1cc(OC)c(C(=O)CCCC(F)(F)F)cc1OC.
What is the InChIKey of 5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one?
The InChIKey is CDEOTJCTEDAICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-19-11-8-13(21-3)12(20-2)7-9(11)10(18)5-4-6-14(15,16)17/h7-8H,4-6H2,1-3H3.
What are the key properties of 5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one?
5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one has a molecular weight of 306.28 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one is sourced from PubChem (CID 115792191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).