N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide

C12H19F3N2O2 — CID 107487341

IUPACN-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCCC1=CCNCC1
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)9-19-8-4-11(18)17-7-3-10-1-5-16-6-2-10/h1,16H,2-9H2,(H,17,18)
InChIKeyYURXCNYUOJLOBS-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.38
Rot. Bonds7

About N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 107487341) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID107487341
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC NameN-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCCC1=CCNCC1
InChIInChI=1S/C12H19F3N2O2/c13-12(14,15)9-19-8-4-11(18)17-7-3-10-1-5-16-6-2-10/h1,16H,2-9H2,(H,17,18)
InChIKeyYURXCNYUOJLOBS-UHFFFAOYSA-N
XLogP1.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butanamide
CID 107486694
3-(2,2-difluoroethoxy)-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide
CID 107486723
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 107486969
3,3,3-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide
CID 107487265
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 113626761
3-(2,2-difluoroethoxy)-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide
CID 113788491
3-piperidin-4-yloxy-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489841
N-[2-(cyclohexen-1-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 133832709
acetamide;N-(cyclohepta-1,3,5-trien-1-ylmethyl)-3-(difluoromethoxy)propanamide
CID 143690450
3-propoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide
CID 107486796
3-methoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide
CID 107487168
3-ethoxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]propanamide
CID 107487411

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 107487341) is N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)NCCC1=CCNCC1.
What is the InChIKey of N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is YURXCNYUOJLOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c13-12(14,15)9-19-8-4-11(18)17-7-3-10-1-5-16-6-2-10/h1,16H,2-9H2,(H,17,18).
What are the key properties of N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 280.29 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 107487341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).