(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone

C13H16BrFN2O2 — CID 81096176

IUPAC(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc(N)c(F)cc2Br)CC1
InChIInChI=1S/C13H16BrFN2O2/c1-13(19)2-4-17(5-3-13)12(18)8-6-11(16)10(15)7-9(8)14/h6-7,19H,2-5,16H2,1H3
InChIKeyYQTOZMQIVIYHHJ-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.16
Rot. Bonds1

About (5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone

(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 81096176) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is (5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID81096176
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc(N)c(F)cc2Br)CC1
InChIInChI=1S/C13H16BrFN2O2/c1-13(19)2-4-17(5-3-13)12(18)8-6-11(16)10(15)7-9(8)14/h6-7,19H,2-5,16H2,1H3
InChIKeyYQTOZMQIVIYHHJ-UHFFFAOYSA-N
XLogP2.16
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)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

(5-amino-2-bromo-4-fluorophenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 63156469
(5-amino-2-bromo-4-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 62831061
methyl 4-(5-amino-2-bromo-4-fluorobenzoyl)piperazine-1-carboxylate
CID 62816131
(2-bromo-4-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103766520
4,5-difluoro-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzoic acid
CID 81095842
(4-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103354971
(2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113364278
(5-amino-2-bromo-4-fluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 63168386
(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210164
(2-bromo-6-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113257009
(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
(4-amino-3-pyridinyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81255698

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone (CID 81096176) is (5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is CC1(O)CCN(C(=O)c2cc(N)c(F)cc2Br)CC1.
What is the InChIKey of (5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is YQTOZMQIVIYHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-13(19)2-4-17(5-3-13)12(18)8-6-11(16)10(15)7-9(8)14/h6-7,19H,2-5,16H2,1H3.
What are the key properties of (5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone?
(5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 331.19 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-bromo-4-fluorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 81096176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).