2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone

C13H14BrClFNO — CID 62224634

IUPAC2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone
SMILESO=C(C(Cl)c1ccc(Br)cc1F)N1CCCCC1
InChIInChI=1S/C13H14BrClFNO/c14-9-4-5-10(11(16)8-9)12(15)13(18)17-6-2-1-3-7-17/h4-5,8,12H,1-3,6-7H2
InChIKeyOAXOYVRTCVIYHP-UHFFFAOYSA-N
MW334.62 g/mol
LogP3.88
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone

2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone (PubChem CID 62224634) has the molecular formula C13H14BrClFNO and a molecular weight of 334.62 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone
PubChem CID62224634
Molecular FormulaC13H14BrClFNO
Molecular Weight334.62 g/mol
Exact Mass332.99
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone
SMILESO=C(C(Cl)c1ccc(Br)cc1F)N1CCCCC1
InChIInChI=1S/C13H14BrClFNO/c14-9-4-5-10(11(16)8-9)12(15)13(18)17-6-2-1-3-7-17/h4-5,8,12H,1-3,6-7H2
InChIKeyOAXOYVRTCVIYHP-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.62
LogP ≤ 53.88
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

2-(azepan-1-yl)-2-(4-bromo-2-fluorophenyl)acetic acid
CID 54914947
2-(4-bromo-2-fluorophenyl)-2-chloro-N-propan-2-ylacetamide
CID 62226447
2-chloro-2-(4-fluoro-3-methylphenyl)-1-pyrrolidin-1-ylethanone
CID 62226493
1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
CID 43555646
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)propan-1-one
CID 115918466
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone
CID 62224830
1-(azepan-1-yl)-2-chloro-2-(2-chloro-6-fluorophenyl)ethanone
CID 55047678
2-chloro-2-(4-chlorophenyl)-1-piperidin-1-ylethanone
CID 55047963
2-(4-bromo-2-fluorophenyl)-N-tert-butyl-2-chloroacetamide
CID 62226278
1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 82974099
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone (CID 62224634) is 2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone is O=C(C(Cl)c1ccc(Br)cc1F)N1CCCCC1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone?
The InChIKey is OAXOYVRTCVIYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFNO/c14-9-4-5-10(11(16)8-9)12(15)13(18)17-6-2-1-3-7-17/h4-5,8,12H,1-3,6-7H2.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone?
2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone has a molecular weight of 334.62 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-chloro-1-piperidin-1-ylethanone is sourced from PubChem (CID 62224634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).