2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine

C13H21F2NO — CID 91029455

IUPAC2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine
SMILESC=CC(C)C1CC=C(OCC(F)(F)CC)CN1
InChIInChI=1S/C13H21F2NO/c1-4-10(3)12-7-6-11(8-16-12)17-9-13(14,15)5-2/h4,6,10,12,16H,1,5,7-9H2,2-3H3
InChIKeyKOYBNOAFFIDJRS-UHFFFAOYSA-N
MW245.31 g/mol
LogP3.12
Rot. Bonds6

About 2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine

2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine (PubChem CID 91029455) has the molecular formula C13H21F2NO and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine
PubChem CID91029455
Molecular FormulaC13H21F2NO
Molecular Weight245.31 g/mol
Exact Mass245.16
IUPAC Name2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine
SMILESC=CC(C)C1CC=C(OCC(F)(F)CC)CN1
InChIInChI=1S/C13H21F2NO/c1-4-10(3)12-7-6-11(8-16-12)17-9-13(14,15)5-2/h4,6,10,12,16H,1,5,7-9H2,2-3H3
InChIKeyKOYBNOAFFIDJRS-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.12
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

2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine
CID 90702232
5-(Fluoromethoxy)-2-(3-methylbut-3-en-2-yl)-1,2,3,6-tetrahydropyridine
CID 90736308
2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62572371
1-(3,4-dihydro-2H-pyran-6-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 102647259
1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 102647260
1-(3,4-dihydro-2H-pyran-6-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 102647261
1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
CID 102647827
1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 102647828
1-(3,4-dihydro-2H-pyran-6-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 102647829
N-[1-(3,4-dihydro-2H-pyran-6-yl)-2,2,2-trifluoroethyl]propan-1-amine
CID 102649135
1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2,2,2-trifluoroethanamine
CID 102649349
1-(2,3-dihydrofuran-5-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 102651354

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine (CID 91029455) is 2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine is C=CC(C)C1CC=C(OCC(F)(F)CC)CN1.
What is the InChIKey of 2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine?
The InChIKey is KOYBNOAFFIDJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO/c1-4-10(3)12-7-6-11(8-16-12)17-9-13(14,15)5-2/h4,6,10,12,16H,1,5,7-9H2,2-3H3.
What are the key properties of 2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine?
2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine has a molecular weight of 245.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-5-(2,2-difluorobutoxy)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 91029455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).