1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one

C13H17FO2 — CID 159979984

IUPAC1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1ccc(F)c(C(C)C)c1
InChIInChI=1S/C13H17FO2/c1-9(2)12-7-10(4-5-13(12)14)6-11(15)8-16-3/h4-5,7,9H,6,8H2,1-3H3
InChIKeyMPPSPQHSORGOQG-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.71
Rot. Bonds5

About 1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one

1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one (PubChem CID 159979984) has the molecular formula C13H17FO2 and a molecular weight of 224.27 g/mol. Its IUPAC name is 1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one
PubChem CID159979984
Molecular FormulaC13H17FO2
Molecular Weight224.27 g/mol
Exact Mass224.12
IUPAC Name1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one
SMILESCOCC(=O)Cc1ccc(F)c(C(C)C)c1
InChIInChI=1S/C13H17FO2/c1-9(2)12-7-10(4-5-13(12)14)6-11(15)8-16-3/h4-5,7,9H,6,8H2,1-3H3
InChIKeyMPPSPQHSORGOQG-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 ≤ 500224.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one?
The IUPAC name of 1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one (CID 159979984) is 1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one.
What is the SMILES notation for 1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one?
The canonical SMILES for 1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one is COCC(=O)Cc1ccc(F)c(C(C)C)c1.
What is the InChIKey of 1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one?
The InChIKey is MPPSPQHSORGOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-9(2)12-7-10(4-5-13(12)14)6-11(15)8-16-3/h4-5,7,9H,6,8H2,1-3H3.
What are the key properties of 1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one?
1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one has a molecular weight of 224.27 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 1-(4-fluoro-3-propan-2-ylphenyl)-3-methoxypropan-2-one is sourced from PubChem (CID 159979984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).