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

C14H17F3N2O — CID 115772155

IUPAC1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCCC1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)11-4-8-19(9-5-11)12(20)13(10-18)6-2-1-3-7-13/h4H,1-3,5-9H2
InChIKeyMQKPYMOOYOBLGU-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.18
Rot. Bonds1

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

1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile (PubChem CID 115772155) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile
PubChem CID115772155
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCCC1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)11-4-8-19(9-5-11)12(20)13(10-18)6-2-1-3-7-13/h4H,1-3,5-9H2
InChIKeyMQKPYMOOYOBLGU-UHFFFAOYSA-N
XLogP3.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.18
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-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489827
2-[1-(aminomethyl)cyclohexyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489831
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile
CID 114489951
2-propyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pentanenitrile
CID 114489953
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentane-1-carbonitrile
CID 115772153
4-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 121450249
4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 121451666
ethane;4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 145147990
1-[2-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexane-1-carbonitrile
CID 175807715
1-(3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile
CID 113581485
1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 114172324
1-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile
CID 114172327

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile (CID 115772155) is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile is N#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCCC1.
What is the InChIKey of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile?
The InChIKey is MQKPYMOOYOBLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-14(16,17)11-4-8-19(9-5-11)12(20)13(10-18)6-2-1-3-7-13/h4H,1-3,5-9H2.
What are the key properties of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile?
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile has a molecular weight of 286.30 g/mol, XLogP of 3.18, 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]cyclohexane-1-carbonitrile is sourced from PubChem (CID 115772155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).