[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone

C14H17BrFNO2 — CID 115299572

IUPAC[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)ccc1O)N1CCCC(CCBr)C1
InChIInChI=1S/C14H17BrFNO2/c15-6-5-10-2-1-7-17(9-10)14(19)12-8-11(16)3-4-13(12)18/h3-4,8,10,18H,1-2,5-7,9H2
InChIKeyIGGOPMGVCTVNNC-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.17
Rot. Bonds3

About [3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone

[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone (PubChem CID 115299572) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is [3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
PubChem CID115299572
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)ccc1O)N1CCCC(CCBr)C1
InChIInChI=1S/C14H17BrFNO2/c15-6-5-10-2-1-7-17(9-10)14(19)12-8-11(16)3-4-13(12)18/h3-4,8,10,18H,1-2,5-7,9H2
InChIKeyIGGOPMGVCTVNNC-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80668613
[3-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299541
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 114801111
[3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 80670013
(5-fluoro-2-hydroxyphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 79883095
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748
(5-fluoro-2-hydroxyphenyl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 115299319
[3-(aminomethyl)azetidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299657
[3-(bromomethyl)piperidin-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732597
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80668874
[3-(dimethylamino)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 79523643
(4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80669190

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone?
The IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone (CID 115299572) is [3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone?
The canonical SMILES for [3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone is O=C(c1cc(F)ccc1O)N1CCCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone?
The InChIKey is IGGOPMGVCTVNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-6-5-10-2-1-7-17(9-10)14(19)12-8-11(16)3-4-13(12)18/h3-4,8,10,18H,1-2,5-7,9H2.
What are the key properties of [3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone?
[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone has a molecular weight of 330.20 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone is sourced from PubChem (CID 115299572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).