1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C21H14ClF4N5O2 — CID 71138799

About 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71138799) has the molecular formula C21H14ClF4N5O2 and a molecular weight of 479.82 g/mol. Its IUPAC name is 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 71138799
• Molecular Formula: C21H14ClF4N5O2
• Molecular Weight: 479.82 g/mol
• Exact Mass: 479.08
• IUPAC Name: 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2cccc(Cl)c2)cn1
• InChI: InChI=1S/C21H14ClF4N5O2/c22-13-2-1-3-15(8-13)33-16-5-7-19(27-10-16)21(25,26)20(32,11-31-12-28-29-30-31)17-6-4-14(23)9-18(17)24/h1-10,12,32H,11H2
• InChIKey: DHPODNGJLNNXKD-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.82
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71138799) is 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

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

The canonical SMILES for 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2cccc(Cl)c2)cn1.

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

The InChIKey is DHPODNGJLNNXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N5O2/c22-13-2-1-3-15(8-13)33-16-5-7-19(27-10-16)21(25,26)20(32,11-31-12-28-29-30-31)17-6-4-14(23)9-18(17)24/h1-10,12,32H,11H2.

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

1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 479.82 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71138799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).