2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one

C12H15F2NO — CID 116573820

IUPAC2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one
SMILESCC(C)C(CN)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO/c1-7(2)9(6-15)12(16)8-3-4-10(13)11(14)5-8/h3-5,7,9H,6,15H2,1-2H3
InChIKeyIHEDZDBANJNTRW-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.38
Rot. Bonds4

About 2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one

2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one (PubChem CID 116573820) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one
PubChem CID116573820
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one
SMILESCC(C)C(CN)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO/c1-7(2)9(6-15)12(16)8-3-4-10(13)11(14)5-8/h3-5,7,9H,6,15H2,1-2H3
InChIKeyIHEDZDBANJNTRW-UHFFFAOYSA-N
XLogP2.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one
CID 116574127
1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923264
1-(3,4-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
CID 116708727
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
2-(aminomethyl)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-one
CID 106944051
N-(2-aminopropyl)-3,4-difluorobenzamide
CID 63732931
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
2-(aminomethyl)-3-methyl-1-(1-methylbenzimidazol-5-yl)butan-1-one
CID 116923440
5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 116923446
2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one
CID 82040171
2-(aminomethyl)-N-(2,5-difluorophenyl)-N,3-dimethylbutanamide
CID 115187511

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one (CID 116573820) is 2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one is CC(C)C(CN)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one?
The InChIKey is IHEDZDBANJNTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-7(2)9(6-15)12(16)8-3-4-10(13)11(14)5-8/h3-5,7,9H,6,15H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one?
2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one has a molecular weight of 227.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(3,4-difluorophenyl)-3-methylbutan-1-one is sourced from PubChem (CID 116573820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).