4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine

C9H14F3NO — CID 114404624

IUPAC4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(OCC1=CCNCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-7(9(10,11)12)14-6-8-2-4-13-5-3-8/h2,7,13H,3-6H2,1H3
InChIKeyWNCQYBVCGKRKGD-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.87
Rot. Bonds3

About 4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine

4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404624) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404624
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
SMILESCC(OCC1=CCNCC1)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-7(9(10,11)12)14-6-8-2-4-13-5-3-8/h2,7,13H,3-6H2,1H3
InChIKeyWNCQYBVCGKRKGD-UHFFFAOYSA-N
XLogP1.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.87
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-(Methoxymethyl)-1,2,3,6-tetrahydropyridine
CID 14442217
4-(1,1,1,3,3,3-Hexafluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 102722363
4-(2,2,2-Trifluoroethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404454
4-(2,2-Difluoroethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404638
4-(4,4,4-Trifluorobutoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404639
4-(3,3,3-Trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404641
2,2,2-trifluoro-N-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]ethanamine
CID 114411090
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3,3,3-trifluoropropan-1-amine
CID 115742219
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716253
5-(Propan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716601
4-(Propan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716602

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404624) is 4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine is CC(OCC1=CCNCC1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is WNCQYBVCGKRKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-7(9(10,11)12)14-6-8-2-4-13-5-3-8/h2,7,13H,3-6H2,1H3.
What are the key properties of 4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine?
4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 209.21 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).