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

C14H19F2NO — CID 116576806

IUPAC3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one
SMILESCC(C)CC(CN)CC(=O)c1cccc(F)c1F
InChIInChI=1S/C14H19F2NO/c1-9(2)6-10(8-17)7-13(18)11-4-3-5-12(15)14(11)16/h3-5,9-10H,6-8,17H2,1-2H3
InChIKeyHNMJIVKBVVGBMW-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.16
Rot. Bonds6

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

3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one (PubChem CID 116576806) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one
PubChem CID116576806
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one
SMILESCC(C)CC(CN)CC(=O)c1cccc(F)c1F
InChIInChI=1S/C14H19F2NO/c1-9(2)6-10(8-17)7-13(18)11-4-3-5-12(15)14(11)16/h3-5,9-10H,6-8,17H2,1-2H3
InChIKeyHNMJIVKBVVGBMW-UHFFFAOYSA-N
XLogP3.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-1-(2,6-difluorophenyl)-5-methylhexan-1-one
CID 116576864
1-(2,3-difluorophenyl)-3-ethylpentan-1-one
CID 115795198
3-(aminomethyl)-1-(2-fluoro-5-methylphenyl)-5-methylhexan-1-one
CID 116576861
2-amino-1-(2,3-difluorophenyl)ethanone;hydrochloride
CID 122360971
6-amino-1-(2,3-difluorophenyl)-4-methylhexan-1-one
CID 116581531
3-(aminomethyl)-5-methyl-1-(2-propoxyphenyl)hexan-1-one
CID 116576808
3-(aminomethyl)-1-(2-cyclobutylphenyl)-5-methylhexan-1-one
CID 114607588
4-amino-1-(2-fluorophenyl)-3-methylbutan-1-one
CID 116596540
4-amino-3-methyl-1-(2,3,4-trifluorophenyl)butan-1-one
CID 116596674
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
2,3-difluoro-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 55133305
3-(aminomethyl)-N-(6-fluoro-2-pyridinyl)-5-methylhexanamide
CID 116813224

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one?
The IUPAC name of 3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one (CID 116576806) is 3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one is CC(C)CC(CN)CC(=O)c1cccc(F)c1F.
What is the InChIKey of 3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one?
The InChIKey is HNMJIVKBVVGBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-9(2)6-10(8-17)7-13(18)11-4-3-5-12(15)14(11)16/h3-5,9-10H,6-8,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one?
3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one has a molecular weight of 255.31 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one is sourced from PubChem (CID 116576806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).