2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C15H16ClF3N2O2 — CID 90874551

IUPAC2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CCl)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H16ClF3N2O2/c16-9-14(22)21-6-4-13(5-7-21)20-23-10-11-2-1-3-12(8-11)15(17,18)19/h1-4,8,20H,5-7,9-10H2
InChIKeyBUXMNDQLNPOVDG-UHFFFAOYSA-N
MW348.75 g/mol
LogP3.08
Rot. Bonds5

About 2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 90874551) has the molecular formula C15H16ClF3N2O2 and a molecular weight of 348.75 g/mol. Its IUPAC name is 2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID90874551
Molecular FormulaC15H16ClF3N2O2
Molecular Weight348.75 g/mol
Exact Mass348.09
IUPAC Name2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESO=C(CCl)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H16ClF3N2O2/c16-9-14(22)21-6-4-13(5-7-21)20-23-10-11-2-1-3-12(8-11)15(17,18)19/h1-4,8,20H,5-7,9-10H2
InChIKeyBUXMNDQLNPOVDG-UHFFFAOYSA-N
XLogP3.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-1-(4-(3-(trifluoromethyl)benzyloxyimino)piperidin-1-yl)ethanone
CID 86636724
3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90690401
3-(2-hydroxyethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90851214
2-piperidin-1-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 90930372
3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 90971763
3-(3-hydroxypropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91002532
2-(2,2,2-trifluoroethylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 91073384
3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91086487
4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91101532
1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one
CID 91119894
3-(4-acetylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91324282
3-[2-hydroxyethyl(methyl)amino]-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91326118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 90874551) is 2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone is O=C(CCl)N1CC=C(NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is BUXMNDQLNPOVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O2/c16-9-14(22)21-6-4-13(5-7-21)20-23-10-11-2-1-3-12(8-11)15(17,18)19/h1-4,8,20H,5-7,9-10H2.
What are the key properties of 2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 348.75 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 90874551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).