1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone

C10H8F4O2 — CID 91656438

IUPAC1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone
SMILESCCOc1cc(C(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C10H8F4O2/c1-2-16-8-5-6(3-4-7(8)11)9(15)10(12,13)14/h3-5H,2H2,1H3
InChIKeyCMYCZUWUDZUYHX-UHFFFAOYSA-N
MW236.16 g/mol
LogP2.97
Rot. Bonds3

About 1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone

1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone (PubChem CID 91656438) has the molecular formula C10H8F4O2 and a molecular weight of 236.16 g/mol. Its IUPAC name is 1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone
PubChem CID91656438
Molecular FormulaC10H8F4O2
Molecular Weight236.16 g/mol
Exact Mass236.05
IUPAC Name1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone
SMILESCCOc1cc(C(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C10H8F4O2/c1-2-16-8-5-6(3-4-7(8)11)9(15)10(12,13)14/h3-5H,2H2,1H3
InChIKeyCMYCZUWUDZUYHX-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone
CID 83952962
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
CID 2759044
[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium
CID 130287941
1-(3,4-diethoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116566524
1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone
CID 91656292
1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
CID 82152534
CID 70317834
CID 70317834
1-(3,4-diethoxyphenyl)-2-methoxy-2-methylpropan-1-one
CID 79202823
1,4-diethoxy-2,5-difluorobenzene
CID 58718970

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone (CID 91656438) is 1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone is CCOc1cc(C(=O)C(F)(F)F)ccc1F.
What is the InChIKey of 1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone?
The InChIKey is CMYCZUWUDZUYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O2/c1-2-16-8-5-6(3-4-7(8)11)9(15)10(12,13)14/h3-5H,2H2,1H3.
What are the key properties of 1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone?
1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone has a molecular weight of 236.16 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 91656438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).