2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one

C13H17BrFNO — CID 116603875

IUPAC2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one
SMILESCCC(CC)(CN)C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO/c1-3-13(4-2,8-16)12(17)10-7-9(14)5-6-11(10)15/h5-7H,3-4,8,16H2,1-2H3
InChIKeyADJKCMXJIKKIOT-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.54
Rot. Bonds5

About 2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one

2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one (PubChem CID 116603875) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one
PubChem CID116603875
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one
SMILESCCC(CC)(CN)C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO/c1-3-13(4-2,8-16)12(17)10-7-9(14)5-6-11(10)15/h5-7H,3-4,8,16H2,1-2H3
InChIKeyADJKCMXJIKKIOT-UHFFFAOYSA-N
XLogP3.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 116916389
1-(5-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-one
CID 126982063
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
5-bromo-N-(3-ethylpentan-3-yl)-2-fluorobenzamide
CID 65041076
4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one
CID 116553327
2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one
CID 116603910
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
CID 113273352
4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
CID 116596644
1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one
CID 79021474
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
5-bromo-N-ethyl-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79381321
ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate
CID 143834753

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one (CID 116603875) is 2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one is CCC(CC)(CN)C(=O)c1cc(Br)ccc1F.
What is the InChIKey of 2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one?
The InChIKey is ADJKCMXJIKKIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-3-13(4-2,8-16)12(17)10-7-9(14)5-6-11(10)15/h5-7H,3-4,8,16H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one?
2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one has a molecular weight of 302.19 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one is sourced from PubChem (CID 116603875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).