1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one

C12H15BrFNO — CID 155242735

IUPAC1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one
SMILESCc1cc(C(=O)CCCCBr)c(N)cc1F
InChIInChI=1S/C12H15BrFNO/c1-8-6-9(11(15)7-10(8)14)12(16)4-2-3-5-13/h6-7H,2-5,15H2,1H3
InChIKeyFJVQFGCAAPRGAI-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.46
Rot. Bonds5

About 1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one

1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one (PubChem CID 155242735) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one.

Molecular Properties

Compound Name1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one
PubChem CID155242735
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one
SMILESCc1cc(C(=O)CCCCBr)c(N)cc1F
InChIInChI=1S/C12H15BrFNO/c1-8-6-9(11(15)7-10(8)14)12(16)4-2-3-5-13/h6-7H,2-5,15H2,1H3
InChIKeyFJVQFGCAAPRGAI-UHFFFAOYSA-N
XLogP3.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one?
The IUPAC name of 1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one (CID 155242735) is 1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one.
What is the SMILES notation for 1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one?
The canonical SMILES for 1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one is Cc1cc(C(=O)CCCCBr)c(N)cc1F.
What is the InChIKey of 1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one?
The InChIKey is FJVQFGCAAPRGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-8-6-9(11(15)7-10(8)14)12(16)4-2-3-5-13/h6-7H,2-5,15H2,1H3.
What are the key properties of 1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one?
1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one has a molecular weight of 288.16 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one is sourced from PubChem (CID 155242735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).