4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile

C13H11F3N2 — CID 115969562

IUPAC4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC=CCC2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2/c14-13(15,16)12-8-11(5-4-10(12)9-17)18-6-2-1-3-7-18/h1-2,4-5,8H,3,6-7H2
InChIKeyVXCKIPRXHAYNMJ-UHFFFAOYSA-N
MW252.24 g/mol
LogP3.34
Rot. Bonds1

About 4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 115969562) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID115969562
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC=CCC2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2/c14-13(15,16)12-8-11(5-4-10(12)9-17)18-6-2-1-3-7-18/h1-2,4-5,8H,3,6-7H2
InChIKeyVXCKIPRXHAYNMJ-UHFFFAOYSA-N
XLogP3.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 56583913
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 103739592
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 115969562) is 4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CC=CCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is VXCKIPRXHAYNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c14-13(15,16)12-8-11(5-4-10(12)9-17)18-6-2-1-3-7-18/h1-2,4-5,8H,3,6-7H2.
What are the key properties of 4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 252.24 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115969562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).