4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one

C12H13F3O3 — CID 65094401

IUPAC4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one
SMILESCOCCCC(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-17-8-4-6-10(16)9-5-2-3-7-11(9)18-12(13,14)15/h2-3,5,7H,4,6,8H2,1H3
InChIKeyPKVGTNMFOFTFRJ-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.19
Rot. Bonds6

About 4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one

4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one (PubChem CID 65094401) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one
PubChem CID65094401
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one
SMILESCOCCCC(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-17-8-4-6-10(16)9-5-2-3-7-11(9)18-12(13,14)15/h2-3,5,7H,4,6,8H2,1H3
InChIKeyPKVGTNMFOFTFRJ-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.19
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

3-(propan-2-ylamino)-1-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 116556380
2-(dimethylamino)-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 79018019
1-(2,3-dimethoxyphenyl)-4-methoxybutan-1-one
CID 105135502
1-[2-(2-methoxyethoxy)phenyl]pentan-1-one
CID 104659358
2-(trifluoromethoxy)benzoate
CID 6933714
N-(3-methylbutan-2-yl)-2-(trifluoromethoxy)benzamide
CID 164554378
3-pyridin-3-yl-1-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 105094623
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382
4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one
CID 105098073
2-cyclopentyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 114970289
3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one
CID 116596193
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one?
The IUPAC name of 4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one (CID 65094401) is 4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one.
What is the SMILES notation for 4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one?
The canonical SMILES for 4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one is COCCCC(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one?
The InChIKey is PKVGTNMFOFTFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-17-8-4-6-10(16)9-5-2-3-7-11(9)18-12(13,14)15/h2-3,5,7H,4,6,8H2,1H3.
What are the key properties of 4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one?
4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one has a molecular weight of 262.23 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[2-(trifluoromethoxy)phenyl]butan-1-one is sourced from PubChem (CID 65094401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).