2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile

C14H9ClF3N3O — CID 87564011

IUPAC2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(Nc2cccc(CO)c2)nc1Cl
InChIInChI=1S/C14H9ClF3N3O/c15-13-10(6-19)11(14(16,17)18)5-12(21-13)20-9-3-1-2-8(4-9)7-22/h1-5,22H,7H2,(H,20,21)
InChIKeyUCBALKOVAQZISI-UHFFFAOYSA-N
MW327.69 g/mol
LogP3.86
Rot. Bonds3

About 2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile

2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 87564011) has the molecular formula C14H9ClF3N3O and a molecular weight of 327.69 g/mol. Its IUPAC name is 2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID87564011
Molecular FormulaC14H9ClF3N3O
Molecular Weight327.69 g/mol
Exact Mass327.04
IUPAC Name2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(Nc2cccc(CO)c2)nc1Cl
InChIInChI=1S/C14H9ClF3N3O/c15-13-10(6-19)11(14(16,17)18)5-12(21-13)20-9-3-1-2-8(4-9)7-22/h1-5,22H,7H2,(H,20,21)
InChIKeyUCBALKOVAQZISI-UHFFFAOYSA-N
XLogP3.86
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.69
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 87564011) is 2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(Nc2cccc(CO)c2)nc1Cl.
What is the InChIKey of 2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is UCBALKOVAQZISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O/c15-13-10(6-19)11(14(16,17)18)5-12(21-13)20-9-3-1-2-8(4-9)7-22/h1-5,22H,7H2,(H,20,21).
What are the key properties of 2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 327.69 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(hydroxymethyl)anilino]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 87564011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).