3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

C14H23F3N2O — CID 114489792

IUPAC3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(C)CC(CN)CC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O/c1-10(2)7-11(9-18)8-13(20)19-5-3-12(4-6-19)14(15,16)17/h3,10-11H,4-9,18H2,1-2H3
InChIKeyXCWWGDSWSZBVPX-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.72
Rot. Bonds5

About 3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (PubChem CID 114489792) has the molecular formula C14H23F3N2O and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
PubChem CID114489792
Molecular FormulaC14H23F3N2O
Molecular Weight292.34 g/mol
Exact Mass292.18
IUPAC Name3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(C)CC(CN)CC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O/c1-10(2)7-11(9-18)8-13(20)19-5-3-12(4-6-19)14(15,16)17/h3,10-11H,4-9,18H2,1-2H3
InChIKeyXCWWGDSWSZBVPX-UHFFFAOYSA-N
XLogP2.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.72
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

4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 134375484
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
CID 51080879
4-amino-N-butyl-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79210324
4-amino-N-propyl-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79210325
4-amino-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79210889
4-amino-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79211124
4-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)cyclopent-2-ene-1-carboxamide
CID 79211362
(1R)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
CID 94114452
(1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
CID 94114453
2-[(1R)-cyclopent-2-en-1-yl]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]acetamide
CID 99823460
2-[(1S)-cyclopent-2-en-1-yl]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]acetamide
CID 99823461
(2R)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930309

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The IUPAC name of 3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (CID 114489792) is 3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.
What is the SMILES notation for 3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The canonical SMILES for 3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is CC(C)CC(CN)CC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The InChIKey is XCWWGDSWSZBVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O/c1-10(2)7-11(9-18)8-13(20)19-5-3-12(4-6-19)14(15,16)17/h3,10-11H,4-9,18H2,1-2H3.
What are the key properties of 3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one has a molecular weight of 292.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is sourced from PubChem (CID 114489792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).