1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one

C13H16ClFO2 — CID 105135666

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(C)(C)OCC(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H16ClFO2/c1-13(2,3)17-8-11(16)6-9-4-5-10(14)7-12(9)15/h4-5,7H,6,8H2,1-3H3
InChIKeyQUYSUPHVEUAFSJ-UHFFFAOYSA-N
MW258.72 g/mol
LogP3.41
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one

1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 105135666) has the molecular formula C13H16ClFO2 and a molecular weight of 258.72 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID105135666
Molecular FormulaC13H16ClFO2
Molecular Weight258.72 g/mol
Exact Mass258.08
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(C)(C)OCC(=O)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H16ClFO2/c1-13(2,3)17-8-11(16)6-9-4-5-10(14)7-12(9)15/h4-5,7H,6,8H2,1-3H3
InChIKeyQUYSUPHVEUAFSJ-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-1-(4-chloro-2-fluorophenyl)-5-methylhexan-2-one
CID 114863343
1-(4-chloro-2-fluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446096
1-(4-chloro-2-fluorophenyl)-4-methoxybutan-2-one
CID 114853710
1-(4-chloro-2-fluorophenyl)-3-(methylamino)propan-2-one
CID 114863220
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105090125
1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 105132898
4-amino-1-(4-chloro-2-fluorophenyl)hexan-2-one
CID 114863569
1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol
CID 114852559
2-(4-chloro-2-fluorophenyl)acetohydrazide
CID 162677805
4-chloro-1-[(2-methylpropan-2-yl)oxymethyl]-2-methylsulfonylbenzene
CID 122676963
1-(4-chloro-2-fluorophenyl)-3-(2-methoxyethylamino)propan-2-one
CID 114863460

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 105135666) is 1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(C)(C)OCC(=O)Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is QUYSUPHVEUAFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO2/c1-13(2,3)17-8-11(16)6-9-4-5-10(14)7-12(9)15/h4-5,7H,6,8H2,1-3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one?
1-(4-chloro-2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 258.72 g/mol, XLogP of 3.41, 4 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-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 105135666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).