1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile

C14H17F3N2O — CID 176830200

IUPAC1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
SMILESCC(C)C1=CCN(C(=O)C2(C#N)CC2C(F)(F)F)CC1
InChIInChI=1S/C14H17F3N2O/c1-9(2)10-3-5-19(6-4-10)12(20)13(8-18)7-11(13)14(15,16)17/h3,9,11H,4-7H2,1-2H3
InChIKeyJWHMWGVNZDVWLX-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.89
Rot. Bonds2

About 1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile

1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile (PubChem CID 176830200) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
PubChem CID176830200
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
SMILESCC(C)C1=CCN(C(=O)C2(C#N)CC2C(F)(F)F)CC1
InChIInChI=1S/C14H17F3N2O/c1-9(2)10-3-5-19(6-4-10)12(20)13(8-18)7-11(13)14(15,16)17/h3,9,11H,4-7H2,1-2H3
InChIKeyJWHMWGVNZDVWLX-UHFFFAOYSA-N
XLogP2.89
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.89
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-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 169023706
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(1-fluorocyclopropyl)methanone
CID 169958470
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2-(trifluoromethyl)cyclopropane-1-carbonitrile
CID 176411036
(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
CID 176829813
ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
CID 177162084
(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
CID 177162085
1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
CID 177162161
N-ethyl-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 78864017
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile (CID 176830200) is 1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile is CC(C)C1=CCN(C(=O)C2(C#N)CC2C(F)(F)F)CC1.
What is the InChIKey of 1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The InChIKey is JWHMWGVNZDVWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-9(2)10-3-5-19(6-4-10)12(20)13(8-18)7-11(13)14(15,16)17/h3,9,11H,4-7H2,1-2H3.
What are the key properties of 1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile has a molecular weight of 286.30 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 176830200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).