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

C12H15F3N2O — CID 114489954

IUPAC3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
SMILESCC(C)C(C#N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N2O/c1-8(2)10(7-16)11(18)17-5-3-9(4-6-17)12(13,14)15/h3,8,10H,4-6H2,1-2H3
InChIKeyTXUUYNXGCUVFOX-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.50
Rot. Bonds2

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

3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile (PubChem CID 114489954) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
PubChem CID114489954
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
SMILESCC(C)C(C#N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H15F3N2O/c1-8(2)10(7-16)11(18)17-5-3-9(4-6-17)12(13,14)15/h3,8,10H,4-6H2,1-2H3
InChIKeyTXUUYNXGCUVFOX-UHFFFAOYSA-N
XLogP2.50
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.50
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

3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
CID 114393287
Psuaalfyivogsm-uhfffaoysa-
CID 21578166
4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 121451616
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
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile
CID 114489948
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
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 115772125
2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
CID 115772133

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile (CID 114489954) is 3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile is CC(C)C(C#N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The InChIKey is TXUUYNXGCUVFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-8(2)10(7-16)11(18)17-5-3-9(4-6-17)12(13,14)15/h3,8,10H,4-6H2,1-2H3.
What are the key properties of 3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile has a molecular weight of 260.26 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile is sourced from PubChem (CID 114489954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).