3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one

C12H16FNO2 — CID 775655

IUPAC3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCN(C)C)cc1F
InChIInChI=1S/C12H16FNO2/c1-14(2)7-6-11(15)9-4-5-12(16-3)10(13)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyRNKMLXKYVDDHBX-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.97
Rot. Bonds5

About 3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one

3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one (PubChem CID 775655) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one
PubChem CID775655
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCN(C)C)cc1F
InChIInChI=1S/C12H16FNO2/c1-14(2)7-6-11(15)9-4-5-12(16-3)10(13)8-9/h4-5,8H,6-7H2,1-3H3
InChIKeyRNKMLXKYVDDHBX-UHFFFAOYSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one (CID 775655) is 3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)CCN(C)C)cc1F.
What is the InChIKey of 3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one?
The InChIKey is RNKMLXKYVDDHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-14(2)7-6-11(15)9-4-5-12(16-3)10(13)8-9/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one?
3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one has a molecular weight of 225.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(3-fluoro-4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 775655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).