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

C15H19F3N2O — CID 114489951

IUPAC1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile
SMILESN#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCCCC1
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)12-5-9-20(10-6-12)13(21)14(11-19)7-3-1-2-4-8-14/h5H,1-4,6-10H2
InChIKeyKRJDMHFXUILNNV-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.57
Rot. Bonds1

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

1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile (PubChem CID 114489951) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile
PubChem CID114489951
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile
SMILESN#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCCCC1
InChIInChI=1S/C15H19F3N2O/c16-15(17,18)12-5-9-20(10-6-12)13(21)14(11-19)7-3-1-2-4-8-14/h5H,1-4,6-10H2
InChIKeyKRJDMHFXUILNNV-UHFFFAOYSA-N
XLogP3.57
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.57
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)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489765
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
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carbonitrile
CID 115772155
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
1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile
CID 114409968
1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cycloheptane-1-carbonitrile
CID 114460064
1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 115768557
1-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 115776489
1-(3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
CID 115970200

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile (CID 114489951) is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile is N#CC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCCCC1.
What is the InChIKey of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile?
The InChIKey is KRJDMHFXUILNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c16-15(17,18)12-5-9-20(10-6-12)13(21)14(11-19)7-3-1-2-4-8-14/h5H,1-4,6-10H2.
What are the key properties of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile?
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile has a molecular weight of 300.32 g/mol, XLogP of 3.57, 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]cycloheptane-1-carbonitrile is sourced from PubChem (CID 114489951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).