1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one

C12H13BrFNO — CID 169448638

IUPAC1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one
SMILESO=C1CCCCN1c1ccc(CBr)cc1F
InChIInChI=1S/C12H13BrFNO/c13-8-9-4-5-11(10(14)7-9)15-6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2
InChIKeyOHVPTJKVSGAOHI-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.24
Rot. Bonds2

About 1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one

1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one (PubChem CID 169448638) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one
PubChem CID169448638
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one
SMILESO=C1CCCCN1c1ccc(CBr)cc1F
InChIInChI=1S/C12H13BrFNO/c13-8-9-4-5-11(10(14)7-9)15-6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2
InChIKeyOHVPTJKVSGAOHI-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-4-iodophenyl)pyrrolidin-2-one
CID 142682975
1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 58845272
3-fluoro-4-(2-oxopyrrolidin-1-yl)benzaldehyde
CID 4165533
1-(2-fluoro-4-propan-2-ylphenyl)pyrrolidin-2-one
CID 118084663
1-(4-fluoro-2-iodophenyl)azepan-2-one
CID 79765997
1-(2,3-difluorophenyl)azepan-2-one
CID 141144880
1-(5-bromo-4-fluoro-2-methylphenyl)piperidin-2-one
CID 107592762
5-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-3-methyl-1H-benzimidazol-2-one
CID 167948673
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
CID 54922933
1-(4-amino-2-methylphenyl)piperidin-2-one;ethane
CID 142825432
1-(5-amino-2-fluorophenyl)pyrrolidin-2-one
CID 16771885
3-amino-4-(2-oxopiperidin-1-yl)benzoic acid
CID 63117149

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one?
The IUPAC name of 1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one (CID 169448638) is 1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one.
What is the SMILES notation for 1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one?
The canonical SMILES for 1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one is O=C1CCCCN1c1ccc(CBr)cc1F.
What is the InChIKey of 1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one?
The InChIKey is OHVPTJKVSGAOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c13-8-9-4-5-11(10(14)7-9)15-6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2.
What are the key properties of 1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one?
1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one has a molecular weight of 286.14 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-fluorophenyl]piperidin-2-one is sourced from PubChem (CID 169448638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).