1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C12H11F5O2 — CID 103146757

IUPAC1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H11F5O2/c13-10-2-1-8(6-11(10)14)5-9(18)3-4-19-7-12(15,16)17/h1-2,6H,3-5,7H2
InChIKeyWMAWPILWTZXDRB-UHFFFAOYSA-N
MW282.21 g/mol
LogP3.05
Rot. Bonds6

About 1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146757) has the molecular formula C12H11F5O2 and a molecular weight of 282.21 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146757
Molecular FormulaC12H11F5O2
Molecular Weight282.21 g/mol
Exact Mass282.07
IUPAC Name1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H11F5O2/c13-10-2-1-8(6-11(10)14)5-9(18)3-4-19-7-12(15,16)17/h1-2,6H,3-5,7H2
InChIKeyWMAWPILWTZXDRB-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 53.05
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-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146759
1-(3,4-difluorophenyl)-5-ethoxypentan-2-one
CID 105124613
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 113229487
1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 113230951
1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 107884141
1-(3,4-difluorophenyl)hept-6-en-2-one
CID 114974843
1-(3,4-difluorophenyl)-6-methylheptan-2-one
CID 115795494
1-(3,4-difluorophenyl)hept-5-yn-2-one
CID 115801681
1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146844
1-(4-bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146964
1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096171

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146757) is 1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is O=C(CCOCC(F)(F)F)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is WMAWPILWTZXDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O2/c13-10-2-1-8(6-11(10)14)5-9(18)3-4-19-7-12(15,16)17/h1-2,6H,3-5,7H2.
What are the key properties of 1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 282.21 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).