4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole

C19H16F5N3O2 — CID 70462961

IUPAC4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole
SMILESCC(c1cn[nH]n1)C(F)(c1ccc(OC(F)F)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H16F5N3O2/c1-11(16-10-25-27-26-16)19(24,12-2-6-14(7-3-12)28-17(20)21)13-4-8-15(9-5-13)29-18(22)23/h2-11,17-18H,1H3,(H,25,26,27)
InChIKeyOBNBXYILIMAPMP-UHFFFAOYSA-N
MW413.35 g/mol
LogP5.02
Rot. Bonds8

About 4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole

4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole (PubChem CID 70462961) has the molecular formula C19H16F5N3O2 and a molecular weight of 413.35 g/mol. Its IUPAC name is 4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole.

Molecular Properties

Compound Name4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole
PubChem CID70462961
Molecular FormulaC19H16F5N3O2
Molecular Weight413.35 g/mol
Exact Mass413.12
IUPAC Name4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole
SMILESCC(c1cn[nH]n1)C(F)(c1ccc(OC(F)F)cc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C19H16F5N3O2/c1-11(16-10-25-27-26-16)19(24,12-2-6-14(7-3-12)28-17(20)21)13-4-8-15(9-5-13)29-18(22)23/h2-11,17-18H,1H3,(H,25,26,27)
InChIKeyOBNBXYILIMAPMP-UHFFFAOYSA-N
XLogP5.02
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole?
The IUPAC name of 4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole (CID 70462961) is 4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole.
What is the SMILES notation for 4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole?
The canonical SMILES for 4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole is CC(c1cn[nH]n1)C(F)(c1ccc(OC(F)F)cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole?
The InChIKey is OBNBXYILIMAPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3O2/c1-11(16-10-25-27-26-16)19(24,12-2-6-14(7-3-12)28-17(20)21)13-4-8-15(9-5-13)29-18(22)23/h2-11,17-18H,1H3,(H,25,26,27).
What are the key properties of 4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole?
4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole has a molecular weight of 413.35 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]-2H-triazole is sourced from PubChem (CID 70462961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).