5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C18H13F3N2O2 — CID 6923449

IUPAC5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc([C@H]3CCc4ccccc4O3)n2)cc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)13-8-5-12(6-9-13)16-22-17(25-23-16)15-10-7-11-3-1-2-4-14(11)24-15/h1-6,8-9,15H,7,10H2/t15-/m1/s1
InChIKeyCDJGPGYHFSJHIJ-OAHLLOKOSA-N
MW346.31 g/mol
LogP4.82
Rot. Bonds2

About 5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 6923449) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID6923449
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc([C@H]3CCc4ccccc4O3)n2)cc1
InChIInChI=1S/C18H13F3N2O2/c19-18(20,21)13-8-5-12(6-9-13)16-22-17(25-23-16)15-10-7-11-3-1-2-4-14(11)24-15/h1-6,8-9,15H,7,10H2/t15-/m1/s1
InChIKeyCDJGPGYHFSJHIJ-OAHLLOKOSA-N
XLogP4.82
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 6923449) is 5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc([C@H]3CCc4ccccc4O3)n2)cc1.
What is the InChIKey of 5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is CDJGPGYHFSJHIJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c19-18(20,21)13-8-5-12(6-9-13)16-22-17(25-23-16)15-10-7-11-3-1-2-4-14(11)24-15/h1-6,8-9,15H,7,10H2/t15-/m1/s1.
What are the key properties of 5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 346.31 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-3,4-dihydro-2H-chromen-2-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 6923449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).