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

C14H15BrF3NO2 — CID 80670013

IUPAC[3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)c(F)c(O)c1F)N1CCCC(CCBr)C1
InChIInChI=1S/C14H15BrF3NO2/c15-4-3-8-2-1-5-19(7-8)14(21)9-6-10(16)12(18)13(20)11(9)17/h6,8,20H,1-5,7H2
InChIKeyGGROOQNQZSAJMA-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.45
Rot. Bonds3

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

[3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 80670013) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is [3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID80670013
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name[3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)c(F)c(O)c1F)N1CCCC(CCBr)C1
InChIInChI=1S/C14H15BrF3NO2/c15-4-3-8-2-1-5-19(7-8)14(21)9-6-10(16)12(18)13(20)11(9)17/h6,8,20H,1-5,7H2
InChIKeyGGROOQNQZSAJMA-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 43502669
[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299572
[3-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80668613
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80668874
(3-aminoazetidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 63755273
[2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 80659134
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 114801630
[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 81211072
[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022950
(3-ethyl-4-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 114509823
[3-(2-bromoethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 80670099
(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]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 80670013) is [3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is O=C(c1cc(F)c(F)c(O)c1F)N1CCCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is GGROOQNQZSAJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c15-4-3-8-2-1-5-19(7-8)14(21)9-6-10(16)12(18)13(20)11(9)17/h6,8,20H,1-5,7H2.
What are the key properties of [3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
[3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 366.18 g/mol, XLogP of 3.45, 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]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 80670013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).