6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile

C8H4ClF3N2O2 — CID 146162302

IUPAC6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(Cl)c(C(O)(O)C(F)(F)F)c1
InChIInChI=1S/C8H4ClF3N2O2/c9-6-5(1-4(2-13)3-14-6)7(15,16)8(10,11)12/h1,3,15-16H
InChIKeyWBNAXYNVFKTPRP-UHFFFAOYSA-N
MW252.58 g/mol
LogP1.31
Rot. Bonds1

About 6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile

6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile (PubChem CID 146162302) has the molecular formula C8H4ClF3N2O2 and a molecular weight of 252.58 g/mol. Its IUPAC name is 6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile
PubChem CID146162302
Molecular FormulaC8H4ClF3N2O2
Molecular Weight252.58 g/mol
Exact Mass251.99
IUPAC Name6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile
SMILESN#Cc1cnc(Cl)c(C(O)(O)C(F)(F)F)c1
InChIInChI=1S/C8H4ClF3N2O2/c9-6-5(1-4(2-13)3-14-6)7(15,16)8(10,11)12/h1,3,15-16H
InChIKeyWBNAXYNVFKTPRP-UHFFFAOYSA-N
XLogP1.31
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.58
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile (CID 146162302) is 6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile is N#Cc1cnc(Cl)c(C(O)(O)C(F)(F)F)c1.
What is the InChIKey of 6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile?
The InChIKey is WBNAXYNVFKTPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N2O2/c9-6-5(1-4(2-13)3-14-6)7(15,16)8(10,11)12/h1,3,15-16H.
What are the key properties of 6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile?
6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile has a molecular weight of 252.58 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2,2,2-trifluoro-1,1-dihydroxyethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 146162302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).