1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone

C13H14ClF3O3 — CID 62073727

IUPAC1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone
SMILESCC(=O)c1cc(Cl)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C13H14ClF3O3/c1-9(18)11-7-10(14)3-4-12(11)20-6-2-5-19-8-13(15,16)17/h3-4,7H,2,5-6,8H2,1H3
InChIKeyHNQJPFVPHFBESN-UHFFFAOYSA-N
MW310.70 g/mol
LogP3.89
Rot. Bonds7

About 1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone

1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone (PubChem CID 62073727) has the molecular formula C13H14ClF3O3 and a molecular weight of 310.70 g/mol. Its IUPAC name is 1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone
PubChem CID62073727
Molecular FormulaC13H14ClF3O3
Molecular Weight310.70 g/mol
Exact Mass310.06
IUPAC Name1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone
SMILESCC(=O)c1cc(Cl)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C13H14ClF3O3/c1-9(18)11-7-10(14)3-4-12(11)20-6-2-5-19-8-13(15,16)17/h3-4,7H,2,5-6,8H2,1H3
InChIKeyHNQJPFVPHFBESN-UHFFFAOYSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanone
CID 104563243
1-[5-chloro-2-(2-hydroxy-2-methylpropoxy)phenyl]ethanone
CID 62072537
5-chloro-2-propan-2-yloxy-N-[3-(2,2,2-trifluoroethoxy)propyl]benzamide
CID 86832151
1-[5-chloro-2-(3-ethylsulfanylpropoxy)phenyl]ethanone
CID 115650917
(1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 78932807
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
CID 65255690
1-[5-chloro-2-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115646908
3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
CID 79623384
5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82995562
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
3-(2-acetyl-4-chlorophenoxy)-N-cyclopropylpropanamide
CID 62628472
5-chloro-2-(3,3,3-trifluoropropoxy)benzenecarbothioamide
CID 82955460

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone (CID 62073727) is 1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone is CC(=O)c1cc(Cl)ccc1OCCCOCC(F)(F)F.
What is the InChIKey of 1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone?
The InChIKey is HNQJPFVPHFBESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O3/c1-9(18)11-7-10(14)3-4-12(11)20-6-2-5-19-8-13(15,16)17/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone?
1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone has a molecular weight of 310.70 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanone is sourced from PubChem (CID 62073727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).