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

C12H13F3N2O — CID 177162161

IUPAC1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
SMILESCC1=CCN(C(=O)C2(C#N)CC2C(F)(F)F)CC1
InChIInChI=1S/C12H13F3N2O/c1-8-2-4-17(5-3-8)10(18)11(7-16)6-9(11)12(13,14)15/h2,9H,3-6H2,1H3
InChIKeyFEZMKRBYKFLDFH-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.26
Rot. Bonds1

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

1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile (PubChem CID 177162161) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
PubChem CID177162161
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
SMILESCC1=CCN(C(=O)C2(C#N)CC2C(F)(F)F)CC1
InChIInChI=1S/C12H13F3N2O/c1-8-2-4-17(5-3-8)10(18)11(7-16)6-9(11)12(13,14)15/h2,9H,3-6H2,1H3
InChIKeyFEZMKRBYKFLDFH-UHFFFAOYSA-N
XLogP2.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
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

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-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
CID 176829813
1-(4-propan-2-yl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
CID 176830200
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile (CID 177162161) is 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile is CC1=CCN(C(=O)C2(C#N)CC2C(F)(F)F)CC1.
What is the InChIKey of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The InChIKey is FEZMKRBYKFLDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-8-2-4-17(5-3-8)10(18)11(7-16)6-9(11)12(13,14)15/h2,9H,3-6H2,1H3.
What are the key properties of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile has a molecular weight of 258.24 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(trifluoromethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 177162161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).