4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one

C11H11F3O2 — CID 65092549

IUPAC4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one
SMILESCOCCCC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11F3O2/c1-16-6-2-3-9(15)7-4-5-8(12)11(14)10(7)13/h4-5H,2-3,6H2,1H3
InChIKeyCPBTVPVMSIJJTE-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.71
Rot. Bonds5

About 4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one

4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one (PubChem CID 65092549) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one
PubChem CID65092549
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one
SMILESCOCCCC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11F3O2/c1-16-6-2-3-9(15)7-4-5-8(12)11(14)10(7)13/h4-5H,2-3,6H2,1H3
InChIKeyCPBTVPVMSIJJTE-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-(2,3,4-trifluorophenyl)butan-1-one
CID 106677471
5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one
CID 115792229
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
1-(3-fluoro-4-pyridinyl)-4-methoxybutan-1-one
CID 104737858
3-(2,2-difluoroethoxy)-1-(2,3,4-trifluorophenyl)propan-1-one
CID 103147247
methyl 2-[(2,3,4-trifluorobenzoyl)amino]acetate
CID 531421
1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one
CID 115815632
1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 114972807
2,3,4-trifluoro-N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]benzamide
CID 108542900
2-amino-3-methoxy-1-(2,3,4-trifluorophenyl)propan-1-one
CID 116594142
1-(3,5-difluorophenyl)-4-methoxybutan-1-one
CID 62619901
1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one
CID 107996822

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one?
The IUPAC name of 4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one (CID 65092549) is 4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one.
What is the SMILES notation for 4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one?
The canonical SMILES for 4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one is COCCCC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of 4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one?
The InChIKey is CPBTVPVMSIJJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-16-6-2-3-9(15)7-4-5-8(12)11(14)10(7)13/h4-5H,2-3,6H2,1H3.
What are the key properties of 4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one?
4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one has a molecular weight of 232.20 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(2,3,4-trifluorophenyl)butan-1-one is sourced from PubChem (CID 65092549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).