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

C13H17F3N2O — CID 114489950

IUPAC2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
SMILESCCC(C#N)(CC)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O/c1-3-12(4-2,9-17)11(19)18-7-5-10(6-8-18)13(14,15)16/h5H,3-4,6-8H2,1-2H3
InChIKeyNHUQIYQERNGUEY-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.04
Rot. Bonds3

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

2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile (PubChem CID 114489950) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile.

Molecular Properties

Compound Name2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
PubChem CID114489950
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
SMILESCCC(C#N)(CC)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O/c1-3-12(4-2,9-17)11(19)18-7-5-10(6-8-18)13(14,15)16/h5H,3-4,6-8H2,1-2H3
InChIKeyNHUQIYQERNGUEY-UHFFFAOYSA-N
XLogP3.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.04
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
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
CID 121450225
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
CID 121450240
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-(aminomethyl)-2-ethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 114489941
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-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
CID 114489952

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The IUPAC name of 2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile (CID 114489950) is 2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile.
What is the SMILES notation for 2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The canonical SMILES for 2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile is CCC(C#N)(CC)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The InChIKey is NHUQIYQERNGUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-3-12(4-2,9-17)11(19)18-7-5-10(6-8-18)13(14,15)16/h5H,3-4,6-8H2,1-2H3.
What are the key properties of 2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile has a molecular weight of 274.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile is sourced from PubChem (CID 114489950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).