5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid

C15H14F3NO3 — CID 141148720

IUPAC5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2cc(C3=CCOCC3)c(C(F)(F)F)cc2C1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)13-6-11-8-19(14(20)21)7-10(11)5-12(13)9-1-3-22-4-2-9/h1,5-6H,2-4,7-8H2,(H,20,21)
InChIKeyKUAMUDXHFHWZCI-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.50
Rot. Bonds1

About 5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid

5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 141148720) has the molecular formula C15H14F3NO3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID141148720
Molecular FormulaC15H14F3NO3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid
SMILESO=C(O)N1Cc2cc(C3=CCOCC3)c(C(F)(F)F)cc2C1
InChIInChI=1S/C15H14F3NO3/c16-15(17,18)13-6-11-8-19(14(20)21)7-10(11)5-12(13)9-1-3-22-4-2-9/h1,5-6H,2-4,7-8H2,(H,20,21)
InChIKeyKUAMUDXHFHWZCI-UHFFFAOYSA-N
XLogP3.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid (CID 141148720) is 5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid is O=C(O)N1Cc2cc(C3=CCOCC3)c(C(F)(F)F)cc2C1.
What is the InChIKey of 5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is KUAMUDXHFHWZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c16-15(17,18)13-6-11-8-19(14(20)21)7-10(11)5-12(13)9-1-3-22-4-2-9/h1,5-6H,2-4,7-8H2,(H,20,21).
What are the key properties of 5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid?
5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 313.28 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-dihydro-2H-pyran-4-yl)-6-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 141148720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).