2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol

C20H16F5N3O2 — CID 67845701

IUPAC2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol
SMILESCC(=Cc1ccc(OC(F)(F)F)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F
InChIInChI=1S/C20H16F5N3O2/c1-12(8-13-2-5-16(6-3-13)30-20(23,24)25)19(29,10-15-11-26-28-27-15)17-7-4-14(21)9-18(17)22/h2-9,11,29H,10H2,1H3,(H,26,27,28)
InChIKeyMOOVHZXQZQHRGB-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.52
Rot. Bonds6

About 2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol

2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol (PubChem CID 67845701) has the molecular formula C20H16F5N3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol
PubChem CID67845701
Molecular FormulaC20H16F5N3O2
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol
SMILESCC(=Cc1ccc(OC(F)(F)F)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F
InChIInChI=1S/C20H16F5N3O2/c1-12(8-13-2-5-16(6-3-13)30-20(23,24)25)19(29,10-15-11-26-28-27-15)17-7-4-14(21)9-18(17)22/h2-9,11,29H,10H2,1H3,(H,26,27,28)
InChIKeyMOOVHZXQZQHRGB-UHFFFAOYSA-N
XLogP4.52
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol (CID 67845701) is 2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol is CC(=Cc1ccc(OC(F)(F)F)cc1)C(O)(Cc1cn[nH]n1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol?
The InChIKey is MOOVHZXQZQHRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O2/c1-12(8-13-2-5-16(6-3-13)30-20(23,24)25)19(29,10-15-11-26-28-27-15)17-7-4-14(21)9-18(17)22/h2-9,11,29H,10H2,1H3,(H,26,27,28).
What are the key properties of 2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol?
2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol has a molecular weight of 425.36 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol is sourced from PubChem (CID 67845701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).