4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine

C9H14F3NO — CID 114404641

IUPAC4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESFC(F)(F)CCOCC1=CCNCC1
InChIInChI=1S/C9H14F3NO/c10-9(11,12)3-6-14-7-8-1-4-13-5-2-8/h1,13H,2-7H2
InChIKeyNDSJRCCHVHMQNL-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.88
Rot. Bonds4

About 4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine

4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine (PubChem CID 114404641) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine
PubChem CID114404641
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine
SMILESFC(F)(F)CCOCC1=CCNCC1
InChIInChI=1S/C9H14F3NO/c10-9(11,12)3-6-14-7-8-1-4-13-5-2-8/h1,13H,2-7H2
InChIKeyNDSJRCCHVHMQNL-UHFFFAOYSA-N
XLogP1.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(Methoxymethyl)-1,2,3,6-tetrahydropyridine hydrochloride
CID 75481406
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-(1,1,1-Trifluoropropan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404624
4-(2,2-Difluoroethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404638
4-(4,4,4-Trifluorobutoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404639
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
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-fluoropropan-1-amine
CID 115742343
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-5,5,5-trifluoropentan-1-amine
CID 115757862
N-(3,6-dihydro-2H-pyran-4-ylmethyl)-2,2-difluoroacetamide
CID 127017012

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine (CID 114404641) is 4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine is FC(F)(F)CCOCC1=CCNCC1.
What is the InChIKey of 4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine?
The InChIKey is NDSJRCCHVHMQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c10-9(11,12)3-6-14-7-8-1-4-13-5-2-8/h1,13H,2-7H2.
What are the key properties of 4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine?
4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine has a molecular weight of 209.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropoxymethyl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 114404641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).