1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one

C16H21F2NO — CID 116575381

IUPAC1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
SMILESCNC1(CC(=O)Cc2cc(F)ccc2F)CCCCC1
InChIInChI=1S/C16H21F2NO/c1-19-16(7-3-2-4-8-16)11-14(20)10-12-9-13(17)5-6-15(12)18/h5-6,9,19H,2-4,7-8,10-11H2,1H3
InChIKeyZMKIJMDJADKDKT-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.39
Rot. Bonds5

About 1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one

1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one (PubChem CID 116575381) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
PubChem CID116575381
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
SMILESCNC1(CC(=O)Cc2cc(F)ccc2F)CCCCC1
InChIInChI=1S/C16H21F2NO/c1-19-16(7-3-2-4-8-16)11-14(20)10-12-9-13(17)5-6-15(12)18/h5-6,9,19H,2-4,7-8,10-11H2,1H3
InChIKeyZMKIJMDJADKDKT-UHFFFAOYSA-N
XLogP3.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-2-methylphenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 105376593
1-(2-methoxy-5-methylphenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 116575518
2-(2,5-difluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanone
CID 79066487
1-(2,3-dichlorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 107311363
2-(2,5-difluorophenyl)-1-(1-pyrrolidin-1-ylcyclopentyl)ethanone
CID 79060755
N-[(2-fluorophenyl)methyl]-N-methyl-2-[1-(methylamino)cyclohexyl]acetamide
CID 65241957
1-chloro-3-(2,5-difluorophenyl)propan-2-one
CID 131011955
1-(2,4-difluorophenyl)-3-(2,5-difluorophenyl)propan-2-one
CID 64558874
1-(2,5-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 65134795
1-[1-(aminomethyl)cyclohexyl]-3-(5-bromo-2-fluorophenyl)propan-2-one
CID 116614498
N-(4-chloro-3-fluorophenyl)-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242628
1-[2-[(2,5-difluorophenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 63377776

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one (CID 116575381) is 1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one is CNC1(CC(=O)Cc2cc(F)ccc2F)CCCCC1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
The InChIKey is ZMKIJMDJADKDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-19-16(7-3-2-4-8-16)11-14(20)10-12-9-13(17)5-6-15(12)18/h5-6,9,19H,2-4,7-8,10-11H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one?
1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one has a molecular weight of 281.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one is sourced from PubChem (CID 116575381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).