[1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C15H23F3N2O — CID 114489765

IUPAC[1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNCC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCCCC1
InChIInChI=1S/C15H23F3N2O/c16-15(17,18)12-5-9-20(10-6-12)13(21)14(11-19)7-3-1-2-4-8-14/h5H,1-4,6-11,19H2
InChIKeyWJIWUYHFEYWWAU-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.01
Rot. Bonds2

About [1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114489765) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is [1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114489765
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name[1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNCC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCCCC1
InChIInChI=1S/C15H23F3N2O/c16-15(17,18)12-5-9-20(10-6-12)13(21)14(11-19)7-3-1-2-4-8-14/h5H,1-4,6-11,19H2
InChIKeyWJIWUYHFEYWWAU-UHFFFAOYSA-N
XLogP3.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-(aminomethyl)cyclobutyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113591629
[1-(aminomethyl)-4-methylcyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489764
3-amino-5,5-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 114489768
[1-(aminomethyl)cyclopentyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489779
2-[1-(aminomethyl)cyclobutyl]-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489797
6-amino-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 114489815
[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
4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one
CID 114489844
2-(1-aminocyclohexyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489888
(2-aminocycloheptyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489914
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cycloheptane-1-carbonitrile
CID 114489951

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114489765) is [1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is NCC1(C(=O)N2CC=C(C(F)(F)F)CC2)CCCCCC1.
What is the InChIKey of [1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is WJIWUYHFEYWWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c16-15(17,18)12-5-9-20(10-6-12)13(21)14(11-19)7-3-1-2-4-8-14/h5H,1-4,6-11,19H2.
What are the key properties of [1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 304.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cycloheptyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114489765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).