3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile

C14H9ClF3N3 — CID 102715859

IUPAC3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C14H9ClF3N3/c1-21(11-4-2-3-9(5-11)8-19)13-7-10(14(16,17)18)6-12(15)20-13/h2-7H,1H3
InChIKeyMWLKVLBZKCJZMF-UHFFFAOYSA-N
MW311.69 g/mol
LogP4.39
Rot. Bonds2

About 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile

3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile (PubChem CID 102715859) has the molecular formula C14H9ClF3N3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile
PubChem CID102715859
Molecular FormulaC14H9ClF3N3
Molecular Weight311.69 g/mol
Exact Mass311.04
IUPAC Name3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile
SMILESCN(c1cccc(C#N)c1)c1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C14H9ClF3N3/c1-21(11-4-2-3-9(5-11)8-19)13-7-10(14(16,17)18)6-12(15)20-13/h2-7H,1H3
InChIKeyMWLKVLBZKCJZMF-UHFFFAOYSA-N
XLogP4.39
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 54.39
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 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile?
The IUPAC name of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile (CID 102715859) is 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile.
What is the SMILES notation for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile?
The canonical SMILES for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile is CN(c1cccc(C#N)c1)c1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile?
The InChIKey is MWLKVLBZKCJZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3/c1-21(11-4-2-3-9(5-11)8-19)13-7-10(14(16,17)18)6-12(15)20-13/h2-7H,1H3.
What are the key properties of 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile?
3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile has a molecular weight of 311.69 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-methylamino]benzonitrile is sourced from PubChem (CID 102715859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).