3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one

C18H28FNO — CID 115996505

IUPAC3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one
SMILESCCCCN(CCCC)CC(C)C(=O)c1ccccc1F
InChIInChI=1S/C18H28FNO/c1-4-6-12-20(13-7-5-2)14-15(3)18(21)16-10-8-9-11-17(16)19/h8-11,15H,4-7,12-14H2,1-3H3
InChIKeyMXLSVFSRYMJKAD-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.55
Rot. Bonds10

About 3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one

3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one (PubChem CID 115996505) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one
PubChem CID115996505
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Name3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one
SMILESCCCCN(CCCC)CC(C)C(=O)c1ccccc1F
InChIInChI=1S/C18H28FNO/c1-4-6-12-20(13-7-5-2)14-15(3)18(21)16-10-8-9-11-17(16)19/h8-11,15H,4-7,12-14H2,1-3H3
InChIKeyMXLSVFSRYMJKAD-UHFFFAOYSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(diethylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 112679711
1-(2-fluorophenyl)-2-methyl-3-[pentyl(propan-2-yl)amino]propan-1-one
CID 115996564
3-[butyl(ethyl)amino]-1-(2-fluorophenyl)propan-1-one
CID 62618359
3-[(2-fluorobenzoyl)-propylamino]-2-methylpropanoic acid
CID 82324785
3-[ethyl(oxolan-2-ylmethyl)amino]-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 115996544
4-(2-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 60914023
3-(N,3-dimethylanilino)-1-(2-fluorophenyl)-2-methylpropan-1-one
CID 115996551
1-(2-fluorophenyl)-2-hydroxybutan-1-one
CID 103453135
2-(dimethylamino)-1-(2-fluorophenyl)butan-1-one
CID 174768245
2-[3-(diethylamino)propyl-ethylamino]-1-(2-fluorophenyl)ethanone
CID 102995129
2-(dibutylamino)-1-(2,6-difluorophenyl)ethanone
CID 43227933
1-(2-fluorophenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one
CID 10037066

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one?
The IUPAC name of 3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one (CID 115996505) is 3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one is CCCCN(CCCC)CC(C)C(=O)c1ccccc1F.
What is the InChIKey of 3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one?
The InChIKey is MXLSVFSRYMJKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO/c1-4-6-12-20(13-7-5-2)14-15(3)18(21)16-10-8-9-11-17(16)19/h8-11,15H,4-7,12-14H2,1-3H3.
What are the key properties of 3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one?
3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one has a molecular weight of 293.43 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-1-(2-fluorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 115996505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).