3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole

C17H18F2N2O2 — CID 138001884

IUPAC3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole
SMILESFC1(F)CC(Cc2noc(Cc3ccc4c(c3)CCCO4)n2)C1
InChIInChI=1S/C17H18F2N2O2/c18-17(19)9-12(10-17)7-15-20-16(23-21-15)8-11-3-4-14-13(6-11)2-1-5-22-14/h3-4,6,12H,1-2,5,7-10H2
InChIKeyDPIMCEXXZJRXEU-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.57
Rot. Bonds4

About 3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole

3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole (PubChem CID 138001884) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole
PubChem CID138001884
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole
SMILESFC1(F)CC(Cc2noc(Cc3ccc4c(c3)CCCO4)n2)C1
InChIInChI=1S/C17H18F2N2O2/c18-17(19)9-12(10-17)7-15-20-16(23-21-15)8-11-3-4-14-13(6-11)2-1-5-22-14/h3-4,6,12H,1-2,5,7-10H2
InChIKeyDPIMCEXXZJRXEU-UHFFFAOYSA-N
XLogP3.57
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole (CID 138001884) is 3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole is FC1(F)CC(Cc2noc(Cc3ccc4c(c3)CCCO4)n2)C1.
What is the InChIKey of 3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is DPIMCEXXZJRXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O2/c18-17(19)9-12(10-17)7-15-20-16(23-21-15)8-11-3-4-14-13(6-11)2-1-5-22-14/h3-4,6,12H,1-2,5,7-10H2.
What are the key properties of 3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole?
3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 320.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-difluorocyclobutyl)methyl]-5-(3,4-dihydro-2H-chromen-6-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 138001884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).