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

C14H21F3N2O — CID 104963835

IUPAC[4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNCC1CCC(C(=O)N2CC=C(C(F)(F)F)CC2)CC1
InChIInChI=1S/C14H21F3N2O/c15-14(16,17)12-5-7-19(8-6-12)13(20)11-3-1-10(9-18)2-4-11/h5,10-11H,1-4,6-9,18H2
InChIKeyWZMMOIPJCLNYBQ-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.47
Rot. Bonds2

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

[4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 104963835) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID104963835
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name[4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESNCC1CCC(C(=O)N2CC=C(C(F)(F)F)CC2)CC1
InChIInChI=1S/C14H21F3N2O/c15-14(16,17)12-5-7-19(8-6-12)13(20)11-3-1-10(9-18)2-4-11/h5,10-11H,1-4,6-9,18H2
InChIKeyWZMMOIPJCLNYBQ-UHFFFAOYSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of [4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 104963835) is [4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for [4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is NCC1CCC(C(=O)N2CC=C(C(F)(F)F)CC2)CC1.
What is the InChIKey of [4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is WZMMOIPJCLNYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c15-14(16,17)12-5-7-19(8-6-12)13(20)11-3-1-10(9-18)2-4-11/h5,10-11H,1-4,6-9,18H2.
What are the key properties of [4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
[4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 290.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 104963835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).