3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one

C12H11BrFNO — CID 116606718

IUPAC3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C12H11BrFNO/c1-2-4-10(15)11(16)7-8-5-3-6-9(14)12(8)13/h1,3,5-6,10H,4,7,15H2
InChIKeyUIHVHJUZUCFLKO-UHFFFAOYSA-N
MW284.13 g/mol
LogP2.05
Rot. Bonds4

About 3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one

3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one (PubChem CID 116606718) has the molecular formula C12H11BrFNO and a molecular weight of 284.13 g/mol. Its IUPAC name is 3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one.

Molecular Properties

Compound Name3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one
PubChem CID116606718
Molecular FormulaC12H11BrFNO
Molecular Weight284.13 g/mol
Exact Mass283.00
IUPAC Name3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1cccc(F)c1Br
InChIInChI=1S/C12H11BrFNO/c1-2-4-10(15)11(16)7-8-5-3-6-9(14)12(8)13/h1,3,5-6,10H,4,7,15H2
InChIKeyUIHVHJUZUCFLKO-UHFFFAOYSA-N
XLogP2.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611544
1-(2-bromo-3-fluorophenyl)-3,4-dimethylpentan-2-one
CID 115789993
3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one
CID 116606719
4-amino-1-(2-bromo-3-fluorophenyl)-3-methyl-4-phenylbutan-2-one
CID 116599027
1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine
CID 114977875
3-amino-1-(4-chlorophenyl)hex-5-yn-2-one
CID 116606472
3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one
CID 116606481
5-amino-1-(2-bromo-3-fluorophenyl)pentan-2-one
CID 116553362
1-[1-(aminomethyl)cyclobutyl]-2-(2-bromo-3-fluorophenyl)ethanone
CID 116600438
2-(2-bromo-3-fluorophenyl)-1-(2-bromo-6-fluorophenyl)ethanone
CID 114885338
2-(2-bromo-3-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447641
1-(2-bromo-3-fluorophenyl)pent-4-en-2-one
CID 116659410

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one?
The IUPAC name of 3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one (CID 116606718) is 3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one.
What is the SMILES notation for 3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one?
The canonical SMILES for 3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one is C#CCC(N)C(=O)Cc1cccc(F)c1Br.
What is the InChIKey of 3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one?
The InChIKey is UIHVHJUZUCFLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO/c1-2-4-10(15)11(16)7-8-5-3-6-9(14)12(8)13/h1,3,5-6,10H,4,7,15H2.
What are the key properties of 3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one?
3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one has a molecular weight of 284.13 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-bromo-3-fluorophenyl)hex-5-yn-2-one is sourced from PubChem (CID 116606718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).