benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate

C14H13F3O3 — CID 175955383

IUPACbenzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCCOC1C(F)(F)F
InChIInChI=1S/C14H13F3O3/c15-14(16,17)12-11(7-4-8-19-12)13(18)20-9-10-5-2-1-3-6-10/h1-3,5-7,12H,4,8-9H2
InChIKeyMWLSMZXXSRMJCR-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.01
Rot. Bonds3

About benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate

benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate (PubChem CID 175955383) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate
PubChem CID175955383
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Namebenzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCCOC1C(F)(F)F
InChIInChI=1S/C14H13F3O3/c15-14(16,17)12-11(7-4-8-19-12)13(18)20-9-10-5-2-1-3-6-10/h1-3,5-7,12H,4,8-9H2
InChIKeyMWLSMZXXSRMJCR-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-1-phenylmethoxycarbonylsulfonyl-2-(trifluoromethyl)-2H-quinoline-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate (CID 175955383) is benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate is O=C(OCc1ccccc1)C1=CCCOC1C(F)(F)F.
What is the InChIKey of benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
The InChIKey is MWLSMZXXSRMJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O3/c15-14(16,17)12-11(7-4-8-19-12)13(18)20-9-10-5-2-1-3-6-10/h1-3,5-7,12H,4,8-9H2.
What are the key properties of benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate has a molecular weight of 286.25 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(trifluoromethyl)-3,6-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 175955383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).