3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one

C13H17F2NO — CID 105412081

IUPAC3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one
SMILESCCC(C)(CN)C(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO/c1-3-13(2,8-16)12(17)6-9-4-10(14)7-11(15)5-9/h4-5,7H,3,6,8,16H2,1-2H3
InChIKeyXSEQZEBBLTYACS-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.45
Rot. Bonds5

About 3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one

3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one (PubChem CID 105412081) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one
PubChem CID105412081
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one
SMILESCCC(C)(CN)C(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H17F2NO/c1-3-13(2,8-16)12(17)6-9-4-10(14)7-11(15)5-9/h4-5,7H,3,6,8,16H2,1-2H3
InChIKeyXSEQZEBBLTYACS-UHFFFAOYSA-N
XLogP2.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
CID 59128716
1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446142
3-(aminomethyl)-1-(3-hydroxyphenyl)-3-methylpentan-2-one
CID 116610789
1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one
CID 105405524
3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one
CID 105411898
3-(aminomethyl)-3-methyl-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116610954
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
2-[(3,5-difluorophenyl)methyl]-2-methylbutan-1-amine
CID 105408136
2-amino-1-(3,5-difluorophenyl)-2-methylbutan-1-one
CID 116590471
7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one
CID 105411953
1-(3,5-difluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 105412044
3-(3,5-difluorophenyl)-2,2-dimethylpropan-1-amine
CID 83808870

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one (CID 105412081) is 3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one is CCC(C)(CN)C(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one?
The InChIKey is XSEQZEBBLTYACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-3-13(2,8-16)12(17)6-9-4-10(14)7-11(15)5-9/h4-5,7H,3,6,8,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one?
3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one has a molecular weight of 241.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one is sourced from PubChem (CID 105412081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).