8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one

C14H19BrFNO — CID 116551438

IUPAC8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one
SMILESNCCCCCCC(=O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H19BrFNO/c15-12-7-11(8-13(16)10-12)9-14(18)5-3-1-2-4-6-17/h7-8,10H,1-6,9,17H2
InChIKeyJEQIWLLRGOVDQQ-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.61
Rot. Bonds8

About 8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one

8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one (PubChem CID 116551438) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one.

Molecular Properties

Compound Name8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one
PubChem CID116551438
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one
SMILESNCCCCCCC(=O)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H19BrFNO/c15-12-7-11(8-13(16)10-12)9-14(18)5-3-1-2-4-6-17/h7-8,10H,1-6,9,17H2
InChIKeyJEQIWLLRGOVDQQ-UHFFFAOYSA-N
XLogP3.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 79702459
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CID 107008185
1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
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7-amino-1-(4-chlorophenyl)heptan-2-one
CID 116549885
7-amino-1-(4-hydroxyphenyl)heptan-2-one
CID 116550069
4-amino-1-(3-bromo-5-fluorophenyl)heptan-2-one
CID 116607811
6-amino-1-phenylhexan-2-one
CID 57063081
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CID 103446397

Frequently Asked Questions

What is the IUPAC name of 8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one?
The IUPAC name of 8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one (CID 116551438) is 8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one.
What is the SMILES notation for 8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one?
The canonical SMILES for 8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one is NCCCCCCC(=O)Cc1cc(F)cc(Br)c1.
What is the InChIKey of 8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one?
The InChIKey is JEQIWLLRGOVDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c15-12-7-11(8-13(16)10-12)9-14(18)5-3-1-2-4-6-17/h7-8,10H,1-6,9,17H2.
What are the key properties of 8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one?
8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one has a molecular weight of 316.21 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one is sourced from PubChem (CID 116551438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).