(2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone

C12H14ClFN2O2 — CID 114034306

IUPAC(2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)cnc2Cl)CCC1O
InChIInChI=1S/C12H14ClFN2O2/c1-7-6-16(3-2-10(7)17)12(18)9-4-8(14)5-15-11(9)13/h4-5,7,10,17H,2-3,6H2,1H3
InChIKeyCCXFTOBCDADMRO-UHFFFAOYSA-N
MW272.71 g/mol
LogP1.72
Rot. Bonds1

About (2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone

(2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone (PubChem CID 114034306) has the molecular formula C12H14ClFN2O2 and a molecular weight of 272.71 g/mol. Its IUPAC name is (2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
PubChem CID114034306
Molecular FormulaC12H14ClFN2O2
Molecular Weight272.71 g/mol
Exact Mass272.07
IUPAC Name(2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)cnc2Cl)CCC1O
InChIInChI=1S/C12H14ClFN2O2/c1-7-6-16(3-2-10(7)17)12(18)9-4-8(14)5-15-11(9)13/h4-5,7,10,17H,2-3,6H2,1H3
InChIKeyCCXFTOBCDADMRO-UHFFFAOYSA-N
XLogP1.72
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone (CID 114034306) is (2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone is CC1CN(C(=O)c2cc(F)cnc2Cl)CCC1O.
What is the InChIKey of (2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is CCXFTOBCDADMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2/c1-7-6-16(3-2-10(7)17)12(18)9-4-8(14)5-15-11(9)13/h4-5,7,10,17H,2-3,6H2,1H3.
What are the key properties of (2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone?
(2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 272.71 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluoro-3-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 114034306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).