1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C26H26ClF2NO2 — CID 90335271

About 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 90335271) has the molecular formula C26H26ClF2NO2 and a molecular weight of 457.95 g/mol. Its IUPAC name is 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
• PubChem CID: 90335271
• Molecular Formula: C26H26ClF2NO2
• Molecular Weight: 457.95 g/mol
• Exact Mass: 457.16
• IUPAC Name: 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
• SMILES: CC(F)(F)c1cc(Cl)cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1
• InChI: InChI=1S/C26H26ClF2NO2/c1-26(28,29)22-11-21(12-23(27)14-22)19-7-4-8-25(13-19)32-17-24(31)16-30-10-9-18-5-2-3-6-20(18)15-30/h2-8,11-14,24,31H,9-10,15-17H2,1H3
• InChIKey: YFFAKRFQNCDTQS-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.95
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

The IUPAC name of 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 90335271) is 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

What is the SMILES notation for 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

The canonical SMILES for 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is CC(F)(F)c1cc(Cl)cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.

What is the InChIKey of 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

The InChIKey is YFFAKRFQNCDTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2NO2/c1-26(28,29)22-11-21(12-23(27)14-22)19-7-4-8-25(13-19)32-17-24(31)16-30-10-9-18-5-2-3-6-20(18)15-30/h2-8,11-14,24,31H,9-10,15-17H2,1H3.

What are the key properties of 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 457.95 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 90335271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).