4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one

C11H11F4NO — CID 146204958

IUPAC4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one
SMILESNCc1ccc(F)cc1CCC(=O)C(F)(F)F
InChIInChI=1S/C11H11F4NO/c12-9-3-1-8(6-16)7(5-9)2-4-10(17)11(13,14)15/h1,3,5H,2,4,6,16H2
InChIKeyBYFBUEKHGKNBSE-UHFFFAOYSA-N
MW249.21 g/mol
LogP2.35
Rot. Bonds4

About 4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one

4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one (PubChem CID 146204958) has the molecular formula C11H11F4NO and a molecular weight of 249.21 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one
PubChem CID146204958
Molecular FormulaC11H11F4NO
Molecular Weight249.21 g/mol
Exact Mass249.08
IUPAC Name4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one
SMILESNCc1ccc(F)cc1CCC(=O)C(F)(F)F
InChIInChI=1S/C11H11F4NO/c12-9-3-1-8(6-16)7(5-9)2-4-10(17)11(13,14)15/h1,3,5H,2,4,6,16H2
InChIKeyBYFBUEKHGKNBSE-UHFFFAOYSA-N
XLogP2.35
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876
bis[2-(aminomethyl)-4-fluorophenyl]methanone
CID 67036129
[2-(aminomethyl)-5-fluorophenyl]phosphonic acid;2,2,2-trifluoroacetic acid
CID 67439849
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
2-(aminomethyl)-4-fluorobenzamide
CID 174538436
2-[2-(aminomethyl)phenyl]-1-(2,5-difluorophenyl)ethanone
CID 116595920
(4-fluoro-2-isocyanatophenyl)methanamine
CID 172855842
2-(aminomethyl)-5-fluorobenzamide;hydrochloride
CID 173145989
[2-(aminomethyl)-5-fluorophenyl]-(2,2,2-trifluoroacetyl)oxyphosphinic acid
CID 87401388
2-[[2-(aminomethyl)-4-fluorophenyl]methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 63289211
3-(2-amino-5-fluorophenyl)propanoic acid
CID 84658918
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-N-methylacetamide
CID 64769499

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one (CID 146204958) is 4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one is NCc1ccc(F)cc1CCC(=O)C(F)(F)F.
What is the InChIKey of 4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one?
The InChIKey is BYFBUEKHGKNBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO/c12-9-3-1-8(6-16)7(5-9)2-4-10(17)11(13,14)15/h1,3,5H,2,4,6,16H2.
What are the key properties of 4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one?
4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one has a molecular weight of 249.21 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-5-fluorophenyl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 146204958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).