(3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol

C12H14ClF2NO2 — CID 118904115

IUPAC(3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CCN(c2cc(F)c(Cl)cc2F)C[C@@H]1O
InChIInChI=1S/C12H14ClF2NO2/c13-8-3-10(15)11(4-9(8)14)16-2-1-7(6-17)12(18)5-16/h3-4,7,12,17-18H,1-2,5-6H2/t7-,12+/m1/s1
InChIKeyRNIITKHESYXKOS-KRTXAFLBSA-N
MW277.70 g/mol
LogP1.80
Rot. Bonds2

About (3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 118904115) has the molecular formula C12H14ClF2NO2 and a molecular weight of 277.70 g/mol. Its IUPAC name is (3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol
PubChem CID118904115
Molecular FormulaC12H14ClF2NO2
Molecular Weight277.70 g/mol
Exact Mass277.07
IUPAC Name(3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CCN(c2cc(F)c(Cl)cc2F)C[C@@H]1O
InChIInChI=1S/C12H14ClF2NO2/c13-8-3-10(15)11(4-9(8)14)16-2-1-7(6-17)12(18)5-16/h3-4,7,12,17-18H,1-2,5-6H2/t7-,12+/m1/s1
InChIKeyRNIITKHESYXKOS-KRTXAFLBSA-N
XLogP1.80
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol (CID 118904115) is (3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol is OC[C@H]1CCN(c2cc(F)c(Cl)cc2F)C[C@@H]1O.
What is the InChIKey of (3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is RNIITKHESYXKOS-KRTXAFLBSA-N. The full InChI is InChI=1S/C12H14ClF2NO2/c13-8-3-10(15)11(4-9(8)14)16-2-1-7(6-17)12(18)5-16/h3-4,7,12,17-18H,1-2,5-6H2/t7-,12+/m1/s1.
What are the key properties of (3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 277.70 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-chloro-2,5-difluorophenyl)-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 118904115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).