1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone

C12H13F3O2 — CID 115513987

IUPAC1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCCC(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-9(16)10-5-2-3-6-11(10)17-8-4-7-12(13,14)15/h2-3,5-6H,4,7-8H2,1H3
InChIKeyJGHAJIIWZXLKMB-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.61
Rot. Bonds5

About 1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone

1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone (PubChem CID 115513987) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone
PubChem CID115513987
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCCC(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-9(16)10-5-2-3-6-11(10)17-8-4-7-12(13,14)15/h2-3,5-6H,4,7-8H2,1H3
InChIKeyJGHAJIIWZXLKMB-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 82972076
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187
1-[2-(8-aminooctoxy)phenyl]ethanone
CID 142412134
2-amino-3-(4,4,4-trifluorobutoxy)benzamide
CID 82787642
1-[2-[3-(4-ethoxyphenoxy)propoxy]phenyl]ethanone
CID 2284019
1-[2-[2-(2-butoxyethoxy)ethoxy]phenyl]ethanone
CID 43793701
4-(2-acetylphenoxy)-N-methylbutanamide
CID 63890995
3-(2-acetylphenoxy)-N,N-dimethylpropanamide
CID 54879002
3-(2-acetylphenoxy)propyl prop-2-enoate
CID 142301416
1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone
CID 167050597
1-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]phenyl]ethanone
CID 115942350

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone?
The IUPAC name of 1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone (CID 115513987) is 1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone is CC(=O)c1ccccc1OCCCC(F)(F)F.
What is the InChIKey of 1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone?
The InChIKey is JGHAJIIWZXLKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-9(16)10-5-2-3-6-11(10)17-8-4-7-12(13,14)15/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone?
1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone has a molecular weight of 246.23 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone is sourced from PubChem (CID 115513987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).