5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole

C15H11F3N4OS — CID 172602959

IUPAC5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole
SMILESFC(F)(F)c1ccc2c(c1)CC(c1ccc(-c3nn[nH]n3)s1)CO2
InChIInChI=1S/C15H11F3N4OS/c16-15(17,18)10-1-2-11-8(6-10)5-9(7-23-11)12-3-4-13(24-12)14-19-21-22-20-14/h1-4,6,9H,5,7H2,(H,19,20,21,22)
InChIKeyHELAAFGJTXVATE-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.67
Rot. Bonds2

About 5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole

5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole (PubChem CID 172602959) has the molecular formula C15H11F3N4OS and a molecular weight of 352.34 g/mol. Its IUPAC name is 5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole.

Molecular Properties

Compound Name5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole
PubChem CID172602959
Molecular FormulaC15H11F3N4OS
Molecular Weight352.34 g/mol
Exact Mass352.06
IUPAC Name5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole
SMILESFC(F)(F)c1ccc2c(c1)CC(c1ccc(-c3nn[nH]n3)s1)CO2
InChIInChI=1S/C15H11F3N4OS/c16-15(17,18)10-1-2-11-8(6-10)5-9(7-23-11)12-3-4-13(24-12)14-19-21-22-20-14/h1-4,6,9H,5,7H2,(H,19,20,21,22)
InChIKeyHELAAFGJTXVATE-UHFFFAOYSA-N
XLogP3.67
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole?
The IUPAC name of 5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole (CID 172602959) is 5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole.
What is the SMILES notation for 5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole?
The canonical SMILES for 5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole is FC(F)(F)c1ccc2c(c1)CC(c1ccc(-c3nn[nH]n3)s1)CO2.
What is the InChIKey of 5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole?
The InChIKey is HELAAFGJTXVATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4OS/c16-15(17,18)10-1-2-11-8(6-10)5-9(7-23-11)12-3-4-13(24-12)14-19-21-22-20-14/h1-4,6,9H,5,7H2,(H,19,20,21,22).
What are the key properties of 5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole?
5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole has a molecular weight of 352.34 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[6-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]thiophen-2-yl]-2H-tetrazole is sourced from PubChem (CID 172602959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).