4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one

C13H18FNO2 — CID 116910493

IUPAC4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(C(CC(C)=O)N(C)C)cc1F
InChIInChI=1S/C13H18FNO2/c1-9(16)7-12(15(2)3)10-5-6-13(17-4)11(14)8-10/h5-6,8,12H,7H2,1-4H3
InChIKeyVFKXFHFJRKOXKU-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.42
Rot. Bonds5

About 4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one

4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one (PubChem CID 116910493) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
PubChem CID116910493
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(C(CC(C)=O)N(C)C)cc1F
InChIInChI=1S/C13H18FNO2/c1-9(16)7-12(15(2)3)10-5-6-13(17-4)11(14)8-10/h5-6,8,12H,7H2,1-4H3
InChIKeyVFKXFHFJRKOXKU-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
N'-ethyl-1-(3-fluoro-4-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 116905861
1-(3-fluoro-4-methoxyphenyl)-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 116905987
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
5-(dimethylamino)-5-(4-ethoxy-3-fluorophenyl)pentan-2-one
CID 116910641
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 116908045
5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one
CID 116956141
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 40901223
3-amino-3-(3-fluoro-4-methoxyphenyl)propanehydrazide
CID 116848734
3-(3-fluoro-4-methoxyphenyl)-N,3-dihydroxypropanamide
CID 71721752

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one?
The IUPAC name of 4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one (CID 116910493) is 4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one.
What is the SMILES notation for 4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one?
The canonical SMILES for 4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one is COc1ccc(C(CC(C)=O)N(C)C)cc1F.
What is the InChIKey of 4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one?
The InChIKey is VFKXFHFJRKOXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(16)7-12(15(2)3)10-5-6-13(17-4)11(14)8-10/h5-6,8,12H,7H2,1-4H3.
What are the key properties of 4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one?
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one has a molecular weight of 239.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one is sourced from PubChem (CID 116910493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).