3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile

C13H15F3N2O — CID 115772217

IUPAC3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESCC1CC(C#N)(C(=O)N2CC=C(C(F)(F)F)CC2)C1
InChIInChI=1S/C13H15F3N2O/c1-9-6-12(7-9,8-17)11(19)18-4-2-10(3-5-18)13(14,15)16/h2,9H,3-7H2,1H3
InChIKeyZJBWNFUTHOZVDW-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.65
Rot. Bonds1

About 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile

3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile (PubChem CID 115772217) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
PubChem CID115772217
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESCC1CC(C#N)(C(=O)N2CC=C(C(F)(F)F)CC2)C1
InChIInChI=1S/C13H15F3N2O/c1-9-6-12(7-9,8-17)11(19)18-4-2-10(3-5-18)13(14,15)16/h2,9H,3-7H2,1H3
InChIKeyZJBWNFUTHOZVDW-UHFFFAOYSA-N
XLogP2.65
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one
CID 134370450
1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
CID 176830200
1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
CID 177162161
2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
CID 113591657
2-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
CID 114489949
2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
CID 114489950
2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
CID 114489952
2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
CID 114489953
3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
CID 114489954
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentane-1-carbonitrile
CID 115772153
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile
CID 115772198
(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(fluoromethyl)cyclobutyl]methanone
CID 126795407

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile (CID 115772217) is 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile is CC1CC(C#N)(C(=O)N2CC=C(C(F)(F)F)CC2)C1.
What is the InChIKey of 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile?
The InChIKey is ZJBWNFUTHOZVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-9-6-12(7-9,8-17)11(19)18-4-2-10(3-5-18)13(14,15)16/h2,9H,3-7H2,1H3.
What are the key properties of 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile?
3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile has a molecular weight of 272.27 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115772217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).