[2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C14H15BrF3NO2 — CID 80659134

IUPAC[2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)c(F)c(O)c1F)N1CCCCC1CCBr
InChIInChI=1S/C14H15BrF3NO2/c15-5-4-8-3-1-2-6-19(8)14(21)9-7-10(16)12(18)13(20)11(9)17/h7-8,20H,1-6H2
InChIKeyFPLCEZFNEQQWGG-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.59
Rot. Bonds3

About [2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

[2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 80659134) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is [2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID80659134
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name[2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)c(F)c(O)c1F)N1CCCCC1CCBr
InChIInChI=1S/C14H15BrF3NO2/c15-5-4-8-3-1-2-6-19(8)14(21)9-7-10(16)12(18)13(20)11(9)17/h7-8,20H,1-6H2
InChIKeyFPLCEZFNEQQWGG-UHFFFAOYSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 63754525
[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80665142
[3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 80670013
[2-(2-bromoethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 80665148
(2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 86814312
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371
[2-(2-bromoethyl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 80666287
[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
CID 106689928
[2-(2-chloroethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393828
(5-amino-2-bromo-4-fluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62814891
[2-(2-bromoethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80666598
[2-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345040

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 80659134) is [2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is O=C(c1cc(F)c(F)c(O)c1F)N1CCCCC1CCBr.
What is the InChIKey of [2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is FPLCEZFNEQQWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c15-5-4-8-3-1-2-6-19(8)14(21)9-7-10(16)12(18)13(20)11(9)17/h7-8,20H,1-6H2.
What are the key properties of [2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
[2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 366.18 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 80659134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).