4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile

C15H16F3N3 — CID 107488975

IUPAC4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCCC2=CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3/c16-15(17,18)14-9-13(2-1-12(14)10-19)21-8-5-11-3-6-20-7-4-11/h1-3,9,20-21H,4-8H2
InChIKeyYDRWQMVJJDVWQE-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.30
Rot. Bonds4

About 4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile

4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 107488975) has the molecular formula C15H16F3N3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID107488975
Molecular FormulaC15H16F3N3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCCC2=CCNCC2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3/c16-15(17,18)14-9-13(2-1-12(14)10-19)21-8-5-11-3-6-20-7-4-11/h1-3,9,20-21H,4-8H2
InChIKeyYDRWQMVJJDVWQE-UHFFFAOYSA-N
XLogP3.30
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 107489607
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
CID 43345818
4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 115625277
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641514
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile (CID 107488975) is 4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCCC2=CCNCC2)cc1C(F)(F)F.
What is the InChIKey of 4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YDRWQMVJJDVWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3/c16-15(17,18)14-9-13(2-1-12(14)10-19)21-8-5-11-3-6-20-7-4-11/h1-3,9,20-21H,4-8H2.
What are the key properties of 4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile?
4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 295.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 107488975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).