3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile

C13H8ClFN2O — CID 88956457

IUPAC3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C(O)c2ccnc(Cl)c2)c1
InChIInChI=1S/C13H8ClFN2O/c14-12-6-9(3-4-17-12)13(18)10-5-8(7-16)1-2-11(10)15/h1-6,13,18H
InChIKeyJSLJWHCEMUXTDQ-UHFFFAOYSA-N
MW262.67 g/mol
LogP2.83
Rot. Bonds2

About 3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile

3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile (PubChem CID 88956457) has the molecular formula C13H8ClFN2O and a molecular weight of 262.67 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile
PubChem CID88956457
Molecular FormulaC13H8ClFN2O
Molecular Weight262.67 g/mol
Exact Mass262.03
IUPAC Name3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(C(O)c2ccnc(Cl)c2)c1
InChIInChI=1S/C13H8ClFN2O/c14-12-6-9(3-4-17-12)13(18)10-5-8(7-16)1-2-11(10)15/h1-6,13,18H
InChIKeyJSLJWHCEMUXTDQ-UHFFFAOYSA-N
XLogP2.83
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 52.83
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 3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile (CID 88956457) is 3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(C(O)c2ccnc(Cl)c2)c1.
What is the InChIKey of 3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile?
The InChIKey is JSLJWHCEMUXTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O/c14-12-6-9(3-4-17-12)13(18)10-5-8(7-16)1-2-11(10)15/h1-6,13,18H.
What are the key properties of 3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile?
3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile has a molecular weight of 262.67 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 88956457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).