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

C11H13F3N2O — CID 114489952

IUPAC2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
SMILESCCC(C#N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H13F3N2O/c1-2-8(7-15)10(17)16-5-3-9(4-6-16)11(12,13)14/h3,8H,2,4-6H2,1H3
InChIKeyJCRASGCLMDDGRN-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.26
Rot. Bonds2

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

2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile (PubChem CID 114489952) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
PubChem CID114489952
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
SMILESCCC(C#N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H13F3N2O/c1-2-8(7-15)10(17)16-5-3-9(4-6-16)11(12,13)14/h3,8H,2,4-6H2,1H3
InChIKeyJCRASGCLMDDGRN-UHFFFAOYSA-N
XLogP2.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.26
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
(E)-2-cyano-N,N-diethyl-2-fluorohex-4-enamide
CID 12117358
Psuaalfyivogsm-uhfffaoysa-
CID 21578166
4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 121451616
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 121451628
4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 134370426
ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 144802294
(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 166815694
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
(Z)-2-cyano-N,N-diethyl-2-fluorohex-4-enamide
CID 21578165
2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
CID 113591657

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The IUPAC name of 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile (CID 114489952) is 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile.
What is the SMILES notation for 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The canonical SMILES for 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile is CCC(C#N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
The InChIKey is JCRASGCLMDDGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-2-8(7-15)10(17)16-5-3-9(4-6-16)11(12,13)14/h3,8H,2,4-6H2,1H3.
What are the key properties of 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile?
2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile has a molecular weight of 246.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile is sourced from PubChem (CID 114489952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).