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

C15H11ClF3N3 — CID 133491501

IUPAC3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(NCCc2ccc(Cl)nc2)c1
InChIInChI=1S/C15H11ClF3N3/c16-14-4-2-10(9-22-14)5-6-21-13-7-11(8-20)1-3-12(13)15(17,18)19/h1-4,7,9,21H,5-6H2
InChIKeyIDXXOTVKTGZIHJ-UHFFFAOYSA-N
MW325.72 g/mol
LogP4.28
Rot. Bonds4

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

3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile (PubChem CID 133491501) has the molecular formula C15H11ClF3N3 and a molecular weight of 325.72 g/mol. Its IUPAC name is 3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile
PubChem CID133491501
Molecular FormulaC15H11ClF3N3
Molecular Weight325.72 g/mol
Exact Mass325.06
IUPAC Name3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(NCCc2ccc(Cl)nc2)c1
InChIInChI=1S/C15H11ClF3N3/c16-14-4-2-10(9-22-14)5-6-21-13-7-11(8-20)1-3-12(13)15(17,18)19/h1-4,7,9,21H,5-6H2
InChIKeyIDXXOTVKTGZIHJ-UHFFFAOYSA-N
XLogP4.28
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 54.28
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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Related Compounds

4-[2-[(5-amino-2-chloro-4-pyridinyl)amino]ethyl]benzonitrile
CID 90176609
N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide
CID 86797695
3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile
CID 86797657
3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile
CID 75510041
2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 86797674
3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile
CID 146650827
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968
4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349
4-amino-3-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 104711613
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 87262867

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile (CID 133491501) is 3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)c(NCCc2ccc(Cl)nc2)c1.
What is the InChIKey of 3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile?
The InChIKey is IDXXOTVKTGZIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3/c16-14-4-2-10(9-22-14)5-6-21-13-7-11(8-20)1-3-12(13)15(17,18)19/h1-4,7,9,21H,5-6H2.
What are the key properties of 3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile?
3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile has a molecular weight of 325.72 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133491501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).