1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one

C14H17BrFNO — CID 114508933

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
SMILESCCC1CN(Cc2ccc(Br)cc2F)CCC1=O
InChIInChI=1S/C14H17BrFNO/c1-2-10-8-17(6-5-14(10)18)9-11-3-4-12(15)7-13(11)16/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyTZNKDWCYNBGRFL-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.39
Rot. Bonds3

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one

1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one (PubChem CID 114508933) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
PubChem CID114508933
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
SMILESCCC1CN(Cc2ccc(Br)cc2F)CCC1=O
InChIInChI=1S/C14H17BrFNO/c1-2-10-8-17(6-5-14(10)18)9-11-3-4-12(15)7-13(11)16/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyTZNKDWCYNBGRFL-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one (CID 114508933) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one is CCC1CN(Cc2ccc(Br)cc2F)CCC1=O.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one?
The InChIKey is TZNKDWCYNBGRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-2-10-8-17(6-5-14(10)18)9-11-3-4-12(15)7-13(11)16/h3-4,7,10H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one?
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one has a molecular weight of 314.20 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one is sourced from PubChem (CID 114508933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).