1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C11H9ClF4O2 — CID 113230951

IUPAC1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1ccc(Cl)cc1F
InChIInChI=1S/C11H9ClF4O2/c12-7-1-2-8(9(13)5-7)10(17)3-4-18-6-11(14,15)16/h1-2,5H,3-4,6H2
InChIKeyZTZHGTFUMUXGNU-UHFFFAOYSA-N
MW284.64 g/mol
LogP3.63
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 113230951) has the molecular formula C11H9ClF4O2 and a molecular weight of 284.64 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID113230951
Molecular FormulaC11H9ClF4O2
Molecular Weight284.64 g/mol
Exact Mass284.02
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1ccc(Cl)cc1F
InChIInChI=1S/C11H9ClF4O2/c12-7-1-2-8(9(13)5-7)10(17)3-4-18-6-11(14,15)16/h1-2,5H,3-4,6H2
InChIKeyZTZHGTFUMUXGNU-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 53.63
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-(4-chloro-2-fluorophenyl)-3-(2,2-difluoroethoxy)propan-1-one
CID 103147105
1-(4-chloro-2-fluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115515852
1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206582
1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206752
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206671
1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206733
1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096171
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
2-chloro-1-(4-chloro-2-fluorophenyl)ethanone
CID 45081012
1-(4-chloro-2-fluorophenyl)-3-(4-chlorophenyl)propan-1-one
CID 24726100
1-(4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 43793495
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 113230951) is 1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is ZTZHGTFUMUXGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4O2/c12-7-1-2-8(9(13)5-7)10(17)3-4-18-6-11(14,15)16/h1-2,5H,3-4,6H2.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 284.64 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 113230951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).