1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone

C17H15F3O3 — CID 172651121

IUPAC1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone
SMILESCOCCOc1ccc(C(C)=O)cc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H15F3O3/c1-10(21)11-3-4-16(23-6-5-22-2)13(7-11)12-8-14(18)17(20)15(19)9-12/h3-4,7-9H,5-6H2,1-2H3
InChIKeyHFQLOSUXDSVUKX-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.00
Rot. Bonds6

About 1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone

1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone (PubChem CID 172651121) has the molecular formula C17H15F3O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone
PubChem CID172651121
Molecular FormulaC17H15F3O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone
SMILESCOCCOc1ccc(C(C)=O)cc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H15F3O3/c1-10(21)11-3-4-16(23-6-5-22-2)13(7-11)12-8-14(18)17(20)15(19)9-12/h3-4,7-9H,5-6H2,1-2H3
InChIKeyHFQLOSUXDSVUKX-UHFFFAOYSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(cyclopropylmethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone
CID 172651120
1-[4-(2-methoxyethoxy)-3-(2-methoxypyrimidin-5-yl)phenyl]ethanone
CID 172651144
1-[4-chloro-3-(3,4,5-trifluorophenyl)phenyl]ethanone
CID 172651113
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
1-[3-fluoro-4-(4-methoxybutan-2-yloxy)phenyl]ethanone
CID 115687961
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
3-[3-fluoro-4-(2-iodoethoxy)phenyl]-4-methoxybenzoic acid
CID 148556940
1-[3-(3-fluorophenyl)-4-methoxyphenyl]ethanone
CID 82541241
4-fluoro-3-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 143190556
methyl 4-[2,3-difluoro-6-[2-(2-methoxyethoxy)ethoxy]benzoyl]benzoate
CID 126574853

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone (CID 172651121) is 1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone is COCCOc1ccc(C(C)=O)cc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone?
The InChIKey is HFQLOSUXDSVUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3/c1-10(21)11-3-4-16(23-6-5-22-2)13(7-11)12-8-14(18)17(20)15(19)9-12/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone?
1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone has a molecular weight of 324.30 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)-3-(3,4,5-trifluorophenyl)phenyl]ethanone is sourced from PubChem (CID 172651121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).