4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one

C15H25F3N2O — CID 114489844

IUPAC4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one
SMILESCCCC(CCN)CCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C15H25F3N2O/c1-2-3-12(6-9-19)4-5-14(21)20-10-7-13(8-11-20)15(16,17)18/h7,12H,2-6,8-11,19H2,1H3
InChIKeyBKGOFUJUCYROJR-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.25
Rot. Bonds7

About 4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one

4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one (PubChem CID 114489844) has the molecular formula C15H25F3N2O and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one
PubChem CID114489844
Molecular FormulaC15H25F3N2O
Molecular Weight306.37 g/mol
Exact Mass306.19
IUPAC Name4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one
SMILESCCCC(CCN)CCC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C15H25F3N2O/c1-2-3-12(6-9-19)4-5-14(21)20-10-7-13(8-11-20)15(16,17)18/h7,12H,2-6,8-11,19H2,1H3
InChIKeyBKGOFUJUCYROJR-UHFFFAOYSA-N
XLogP3.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.25
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

N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]cyclohexanecarboxamide
CID 50975791
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CID 89423528
(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 128104626
4,4,4-trifluoro-1-(4-pentan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 134375484
(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 169023692
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
CID 51080879
2-(cyclohexen-1-yl)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]acetamide
CID 71983936
(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
N-[(E)-4-aminobut-2-enyl]-4,4-difluorocyclohexane-1-carboxamide
CID 104461730
(2R)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930309
(2S)-2-amino-4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930310

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one (CID 114489844) is 4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one is CCCC(CCN)CCC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one?
The InChIKey is BKGOFUJUCYROJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N2O/c1-2-3-12(6-9-19)4-5-14(21)20-10-7-13(8-11-20)15(16,17)18/h7,12H,2-6,8-11,19H2,1H3.
What are the key properties of 4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one?
4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one has a molecular weight of 306.37 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]heptan-1-one is sourced from PubChem (CID 114489844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).