5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole

C19H14F7N3O2 — CID 88683337

IUPAC5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole
SMILESCC(c1ncn[nH]1)C(F)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H14F7N3O2/c1-11(16-27-10-28-29-16)17(20,12-2-6-14(7-3-12)30-18(21,22)23)13-4-8-15(9-5-13)31-19(24,25)26/h2-11H,1H3,(H,27,28,29)
InChIKeyLDYNKWKGVIAZJR-UHFFFAOYSA-N
MW449.33 g/mol
LogP5.62
Rot. Bonds6

About 5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole

5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole (PubChem CID 88683337) has the molecular formula C19H14F7N3O2 and a molecular weight of 449.33 g/mol. Its IUPAC name is 5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole
PubChem CID88683337
Molecular FormulaC19H14F7N3O2
Molecular Weight449.33 g/mol
Exact Mass449.10
IUPAC Name5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole
SMILESCC(c1ncn[nH]1)C(F)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H14F7N3O2/c1-11(16-27-10-28-29-16)17(20,12-2-6-14(7-3-12)30-18(21,22)23)13-4-8-15(9-5-13)31-19(24,25)26/h2-11H,1H3,(H,27,28,29)
InChIKeyLDYNKWKGVIAZJR-UHFFFAOYSA-N
XLogP5.62
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole (CID 88683337) is 5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole is CC(c1ncn[nH]1)C(F)(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole?
The InChIKey is LDYNKWKGVIAZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F7N3O2/c1-11(16-27-10-28-29-16)17(20,12-2-6-14(7-3-12)30-18(21,22)23)13-4-8-15(9-5-13)31-19(24,25)26/h2-11H,1H3,(H,27,28,29).
What are the key properties of 5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole?
5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole has a molecular weight of 449.33 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 88683337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).