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

C15H21F3N2O — CID 114489953

IUPAC2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
SMILESCCCC(C#N)(CCC)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O/c1-3-7-14(11-19,8-4-2)13(21)20-9-5-12(6-10-20)15(16,17)18/h5H,3-4,6-10H2,1-2H3
InChIKeyRALZZCBTKDURNK-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.82
Rot. Bonds5

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

2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile (PubChem CID 114489953) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile.

Molecular Properties

Compound Name2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
PubChem CID114489953
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
SMILESCCCC(C#N)(CCC)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C15H21F3N2O/c1-3-7-14(11-19,8-4-2)13(21)20-9-5-12(6-10-20)15(16,17)18/h5H,3-4,6-10H2,1-2H3
InChIKeyRALZZCBTKDURNK-UHFFFAOYSA-N
XLogP3.82
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.82
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

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)-4,4-difluoropentan-1-one
CID 134370450
4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 134375484
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
N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide
CID 71921831
(1S)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide
CID 97053488
(1R)-N-(2-cyanoethyl)-N-(3,3,3-trifluoropropyl)cyclohex-3-ene-1-carboxamide
CID 97053489
2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
CID 113591657
6-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 114489815
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

Frequently Asked Questions

What is the IUPAC name of 2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile?
The IUPAC name of 2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile (CID 114489953) is 2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile.
What is the SMILES notation for 2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile?
The canonical SMILES for 2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile is CCCC(C#N)(CCC)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile?
The InChIKey is RALZZCBTKDURNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-3-7-14(11-19,8-4-2)13(21)20-9-5-12(6-10-20)15(16,17)18/h5H,3-4,6-10H2,1-2H3.
What are the key properties of 2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile?
2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile has a molecular weight of 302.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile is sourced from PubChem (CID 114489953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).