6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one

C13H17BrFNO — CID 116613456

IUPAC6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one
SMILESCC(CCCN)C(=O)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H17BrFNO/c1-9(3-2-6-16)13(17)8-10-7-11(15)4-5-12(10)14/h4-5,7,9H,2-3,6,8,16H2,1H3
InChIKeyMYSOQAARSFIICE-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.07
Rot. Bonds6

About 6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one

6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one (PubChem CID 116613456) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one.

Molecular Properties

Compound Name6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one
PubChem CID116613456
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one
SMILESCC(CCCN)C(=O)Cc1cc(F)ccc1Br
InChIInChI=1S/C13H17BrFNO/c1-9(3-2-6-16)13(17)8-10-7-11(15)4-5-12(10)14/h4-5,7,9H,2-3,6,8,16H2,1H3
InChIKeyMYSOQAARSFIICE-UHFFFAOYSA-N
XLogP3.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-1-(2,4-difluorophenyl)-3-methylpentan-2-one
CID 116594975
5-amino-N-(2-bromo-4-fluorophenyl)-2-methylpentanamide
CID 104683578
1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708626
7-amino-1-(4-bromo-2-fluorophenyl)-3-methyloctan-2-one
CID 116574337
5-amino-1-(3-fluoro-5-methylphenyl)-2-methylpentan-1-one
CID 116613443
4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350390
3-amino-N-(2-bromo-5-fluorophenyl)-2-methylpropanamide
CID 107625700
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
5-amino-1-(2-fluorophenyl)-3-methylpentan-2-one
CID 116594933
5-(2-bromo-5-fluorophenyl)-4-methylpentan-2-one
CID 64720945
6-amino-3-methyl-1-thiophen-3-ylhexan-2-one
CID 116613568
methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate
CID 62012083

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one?
The IUPAC name of 6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one (CID 116613456) is 6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one.
What is the SMILES notation for 6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one?
The canonical SMILES for 6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one is CC(CCCN)C(=O)Cc1cc(F)ccc1Br.
What is the InChIKey of 6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one?
The InChIKey is MYSOQAARSFIICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-9(3-2-6-16)13(17)8-10-7-11(15)4-5-12(10)14/h4-5,7,9H,2-3,6,8,16H2,1H3.
What are the key properties of 6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one?
6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one has a molecular weight of 302.19 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one is sourced from PubChem (CID 116613456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).