4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one

C13H15F3O2 — CID 105098073

IUPAC4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCCOCCCC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-2-18-9-5-8-12(17)10-6-3-4-7-11(10)13(14,15)16/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyMTQOREHWOHVLLQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.70
Rot. Bonds6

About 4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one

4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 105098073) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one
PubChem CID105098073
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one
SMILESCCOCCCC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-2-18-9-5-8-12(17)10-6-3-4-7-11(10)13(14,15)16/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyMTQOREHWOHVLLQ-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.70
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

4-ethoxy-1-naphthalen-1-ylbutan-1-one
CID 105094445
3-ethoxy-1-(2-sulfanylphenyl)propan-1-one
CID 91339079
4-ethoxy-1-pyridin-2-ylbutan-1-one
CID 45074562
3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 113318830
ethyl 2-chloro-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 86649590
4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 65094401
4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784866
1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114962023
2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone
CID 18541433
2-(2-methoxyethylamino)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 116591610
5-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 43793519
3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 24725996

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one (CID 105098073) is 4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one is CCOCCCC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is MTQOREHWOHVLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-2-18-9-5-8-12(17)10-6-3-4-7-11(10)13(14,15)16/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of 4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one?
4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 260.25 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 105098073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).