2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile

C16H13ClF3N3 — CID 11461919

IUPAC2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H](c1ccccc1)N(C)c1cc(C(F)(F)F)c(C#N)c(Cl)n1
InChIInChI=1S/C16H13ClF3N3/c1-10(11-6-4-3-5-7-11)23(2)14-8-13(16(18,19)20)12(9-21)15(17)22-14/h3-8,10H,1-2H3/t10-/m1/s1
InChIKeyRNTPYGRXCARPMJ-SNVBAGLBSA-N
MW339.75 g/mol
LogP4.82
Rot. Bonds3

About 2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile

2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 11461919) has the molecular formula C16H13ClF3N3 and a molecular weight of 339.75 g/mol. Its IUPAC name is 2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID11461919
Molecular FormulaC16H13ClF3N3
Molecular Weight339.75 g/mol
Exact Mass339.08
IUPAC Name2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H](c1ccccc1)N(C)c1cc(C(F)(F)F)c(C#N)c(Cl)n1
InChIInChI=1S/C16H13ClF3N3/c1-10(11-6-4-3-5-7-11)23(2)14-8-13(16(18,19)20)12(9-21)15(17)22-14/h3-8,10H,1-2H3/t10-/m1/s1
InChIKeyRNTPYGRXCARPMJ-SNVBAGLBSA-N
XLogP4.82
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 54.82
H-Bond Donors ≤ 50
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-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 11461919) is 2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H](c1ccccc1)N(C)c1cc(C(F)(F)F)c(C#N)c(Cl)n1.
What is the InChIKey of 2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is RNTPYGRXCARPMJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13ClF3N3/c1-10(11-6-4-3-5-7-11)23(2)14-8-13(16(18,19)20)12(9-21)15(17)22-14/h3-8,10H,1-2H3/t10-/m1/s1.
What are the key properties of 2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 339.75 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[methyl-[(1R)-1-phenylethyl]amino]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 11461919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).