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

C11H11F3N2O — CID 114489948

IUPAC1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CC1
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)8-1-5-16(6-2-8)9(17)10(7-15)3-4-10/h1H,2-6H2
InChIKeyNIBJHQDSTOGUHG-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.01
Rot. Bonds1

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

1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 114489948) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile
PubChem CID114489948
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CC1
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)8-1-5-16(6-2-8)9(17)10(7-15)3-4-10/h1H,2-6H2
InChIKeyNIBJHQDSTOGUHG-UHFFFAOYSA-N
XLogP2.01
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.01
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
(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
ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 177162613
2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
CID 113591657
[1-(aminomethyl)cyclopropyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489847
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
3-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]butanenitrile
CID 114489954
2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
CID 115772133

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile (CID 114489948) is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile is N#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile?
The InChIKey is NIBJHQDSTOGUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-11(13,14)8-1-5-16(6-2-8)9(17)10(7-15)3-4-10/h1H,2-6H2.
What are the key properties of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile?
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 244.22 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 114489948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).