(2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone

C14H16BrF2NO2 — CID 86814312

IUPAC(2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)c(F)cc1Br)N1CCCCC1CCO
InChIInChI=1S/C14H16BrF2NO2/c15-11-8-13(17)12(16)7-10(11)14(20)18-5-2-1-3-9(18)4-6-19/h7-9,19H,1-6H2
InChIKeyQELVNIKEIDTJPM-UHFFFAOYSA-N
MW348.19 g/mol
LogP3.10
Rot. Bonds3

About (2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone

(2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 86814312) has the molecular formula C14H16BrF2NO2 and a molecular weight of 348.19 g/mol. Its IUPAC name is (2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID86814312
Molecular FormulaC14H16BrF2NO2
Molecular Weight348.19 g/mol
Exact Mass347.03
IUPAC Name(2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)c(F)cc1Br)N1CCCCC1CCO
InChIInChI=1S/C14H16BrF2NO2/c15-11-8-13(17)12(16)7-10(11)14(20)18-5-2-1-3-9(18)4-6-19/h7-9,19H,1-6H2
InChIKeyQELVNIKEIDTJPM-UHFFFAOYSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-bromo-4-fluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62814891
(2-bromo-5-fluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421295
[2-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114374400
(5-amino-2,4-dimethylphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 102704877
(4-bromo-3-hydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103956467
(2,5-dihydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107722292
[2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 80659134
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035
[2-(2-aminoethyl)piperidin-1-yl]-(3-bromo-2-fluorophenyl)methanone
CID 107956136
(2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932949
[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112057
[2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 126423261

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone (CID 86814312) is (2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone is O=C(c1cc(F)c(F)cc1Br)N1CCCCC1CCO.
What is the InChIKey of (2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is QELVNIKEIDTJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO2/c15-11-8-13(17)12(16)7-10(11)14(20)18-5-2-1-3-9(18)4-6-19/h7-9,19H,1-6H2.
What are the key properties of (2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone?
(2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 348.19 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-difluorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 86814312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).