2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol

C20H16F7N5O2 — CID 71476986

About 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol (PubChem CID 71476986) has the molecular formula C20H16F7N5O2 and a molecular weight of 491.37 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 71476986
• Molecular Formula: C20H16F7N5O2
• Molecular Weight: 491.37 g/mol
• Exact Mass: 491.12
• IUPAC Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol
• SMILES: OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(/C=C/COCC(F)(F)F)cn1
• InChI: InChI=1S/C20H16F7N5O2/c21-14-4-5-15(16(22)8-14)18(33,10-32-12-29-30-31-32)20(26,27)17-6-3-13(9-28-17)2-1-7-34-11-19(23,24)25/h1-6,8-9,12,33H,7,10-11H2/b2-1+
• InChIKey: URKBJASAXCWITJ-OWOJBTEDSA-N
• XLogP: 3.62
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.37
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol (CID 71476986) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(/C=C/COCC(F)(F)F)cn1.

What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol?

The InChIKey is URKBJASAXCWITJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H16F7N5O2/c21-14-4-5-15(16(22)8-14)18(33,10-32-12-29-30-31-32)20(26,27)17-6-3-13(9-28-17)2-1-7-34-11-19(23,24)25/h1-6,8-9,12,33H,7,10-11H2/b2-1+.

What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol?

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol has a molecular weight of 491.37 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[(E)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71476986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).