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

C12H19F3N2O — CID 114489829

IUPAC3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCCCC(N)CC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c1-2-3-10(16)8-11(18)17-6-4-9(5-7-17)12(13,14)15/h4,10H,2-3,5-8,16H2,1H3
InChIKeyPUWQHNJPVDWWAC-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.22
Rot. Bonds4

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

3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (PubChem CID 114489829) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
PubChem CID114489829
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCCCC(N)CC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O/c1-2-3-10(16)8-11(18)17-6-4-9(5-7-17)12(13,14)15/h4,10H,2-3,5-8,16H2,1H3
InChIKeyPUWQHNJPVDWWAC-UHFFFAOYSA-N
XLogP2.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.22
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

5-amino-N-[(5E)-7,7,7-trifluoro-2,6-dimethylhepta-1,5-dien-3-yl]pentanamide
CID 89153913
5-amino-N-[(2R,3Z,5E)-3-methyl-5-(trifluoromethyl)hepta-3,5-dien-2-yl]pentanamide
CID 89214736
6-amino-N-(3,3-difluorobutyl)-N-methylcyclohexa-1,3-diene-1-carboxamide
CID 166810562
(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
(3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 104930316
(2S)-2-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 104930320
2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107472806
(2S)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107570789
2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 113591625
4-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 113591627
2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 113591628

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The IUPAC name of 3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (CID 114489829) is 3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.
What is the SMILES notation for 3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The canonical SMILES for 3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is CCCC(N)CC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The InChIKey is PUWQHNJPVDWWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-2-3-10(16)8-11(18)17-6-4-9(5-7-17)12(13,14)15/h4,10H,2-3,5-8,16H2,1H3.
What are the key properties of 3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one has a molecular weight of 264.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is sourced from PubChem (CID 114489829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).