benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H18F3NO2 — CID 11427329

IUPACbenzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C(C)C1=CCC(C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H18F3NO2/c1-12(2)14-8-9-15(17(18,19)20)21(10-14)16(22)23-11-13-6-4-3-5-7-13/h3-8,15H,1,9-11H2,2H3
InChIKeyOIAFKGOBPQGDMS-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.46
Rot. Bonds3

About benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11427329) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11427329
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Namebenzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=C(C)C1=CCC(C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H18F3NO2/c1-12(2)14-8-9-15(17(18,19)20)21(10-14)16(22)23-11-13-6-4-3-5-7-13/h3-8,15H,1,9-11H2,2H3
InChIKeyOIAFKGOBPQGDMS-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 643471
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CID 15637681
Benzyl 4-aminobutyl(3-aminopropyl)carbamate
CID 389610
Benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]-1-piperidinecarboxylate
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benzyl N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamate
CID 46877990
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 12954053
4-Amino-1-N-Cbz-piperidine
CID 17846640
benzyl 2-[(1E)-3-(morpholin-4-yl)prop-1-en-1-yl]pyrrolidine-1-carboxylate
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Benzyl cyanomethyl(4-(piperidin-1-yl)butyl)carbamate
CID 46881925

Frequently Asked Questions

What is the IUPAC name of benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11427329) is benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is C=C(C)C1=CCC(C(F)(F)F)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OIAFKGOBPQGDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-12(2)14-8-9-15(17(18,19)20)21(10-14)16(22)23-11-13-6-4-3-5-7-13/h3-8,15H,1,9-11H2,2H3.
What are the key properties of benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 325.33 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-prop-1-en-2-yl-2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11427329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).