2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one

C12H15F2NO2 — CID 116923225

IUPAC2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one
SMILESCCC(CN)C(=O)c1cc(F)c(OC)cc1F
InChIInChI=1S/C12H15F2NO2/c1-3-7(6-15)12(16)8-4-10(14)11(17-2)5-9(8)13/h4-5,7H,3,6,15H2,1-2H3
InChIKeyBMLMQEDRBOFGPQ-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.14
Rot. Bonds5

About 2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one

2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one (PubChem CID 116923225) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one
PubChem CID116923225
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one
SMILESCCC(CN)C(=O)c1cc(F)c(OC)cc1F
InChIInChI=1S/C12H15F2NO2/c1-3-7(6-15)12(16)8-4-10(14)11(17-2)5-9(8)13/h4-5,7H,3,6,15H2,1-2H3
InChIKeyBMLMQEDRBOFGPQ-UHFFFAOYSA-N
XLogP2.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
CID 116923745
2-(aminomethyl)-1-(2,4-dimethoxy-3-methylphenyl)butan-1-one
CID 116923190
1-(2-amino-5-fluoro-4-methoxyphenyl)propan-1-one
CID 165444384
4-amino-1-(2,5-difluoro-4-methoxyphenyl)-2,2-dimethylbutan-1-one
CID 116916391
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
1-(2,5-difluoro-4-methoxyphenyl)-2-methoxyethanone
CID 146010216
1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one
CID 146006154
methyl 2-(2,5-difluoro-4-methoxyphenyl)butanoate
CID 116964440
2-(aminomethyl)-N-(5-fluoro-2-methoxyphenyl)butanamide
CID 115186809
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
CID 115792771
3-hydroxypropyl 2,5-difluoro-4-methoxybenzoate
CID 116863079

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one (CID 116923225) is 2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one is CCC(CN)C(=O)c1cc(F)c(OC)cc1F.
What is the InChIKey of 2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one?
The InChIKey is BMLMQEDRBOFGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-3-7(6-15)12(16)8-4-10(14)11(17-2)5-9(8)13/h4-5,7H,3,6,15H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one?
2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one has a molecular weight of 243.25 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(2,5-difluoro-4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 116923225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).