4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one

C13H17BrFNO — CID 116607811

IUPAC4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one
SMILESCCCC(N)CC(=O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFNO/c1-2-3-12(16)8-13(17)6-9-4-10(14)7-11(15)5-9/h4-5,7,12H,2-3,6,8,16H2,1H3
InChIKeyHIBJEAIRFDIASJ-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.22
Rot. Bonds6

About 4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one

4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one (PubChem CID 116607811) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one.

Molecular Properties

Compound Name4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one
PubChem CID116607811
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one
SMILESCCCC(N)CC(=O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H17BrFNO/c1-2-3-12(16)8-13(17)6-9-4-10(14)7-11(15)5-9/h4-5,7,12H,2-3,6,8,16H2,1H3
InChIKeyHIBJEAIRFDIASJ-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(3,4-dimethylphenyl)heptan-2-one
CID 116607937
1-(3-bromo-5-fluorophenyl)-3-methylsulfanylpropan-2-one
CID 79701369
5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one
CID 116578422
4-amino-1-thiophen-3-ylheptan-2-one
CID 116607941
8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one
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1-(3-bromo-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446397
1-(3-bromo-5-fluorophenyl)-3-(3,4-difluorophenyl)propan-2-one
CID 115786755
1-(3-bromo-5-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 79702459
(2S)-2-amino-5-(3,5-difluorophenyl)-4-oxopentanal
CID 174436705
1-bromo-3-(3-bromohexyl)-5-fluorobenzene
CID 79709491
2-(3-bromo-5-fluorophenyl)-1-(4-methylphenyl)ethanone
CID 79701233
1-(3,5-difluorophenyl)butan-2-one
CID 61496651

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one?
The IUPAC name of 4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one (CID 116607811) is 4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one.
What is the SMILES notation for 4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one?
The canonical SMILES for 4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one is CCCC(N)CC(=O)Cc1cc(F)cc(Br)c1.
What is the InChIKey of 4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one?
The InChIKey is HIBJEAIRFDIASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-2-3-12(16)8-13(17)6-9-4-10(14)7-11(15)5-9/h4-5,7,12H,2-3,6,8,16H2,1H3.
What are the key properties of 4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one?
4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one has a molecular weight of 302.19 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one is sourced from PubChem (CID 116607811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).