2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane

C31H38ClF5O2 — CID 142813233

About 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane

2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane (PubChem CID 142813233) has the molecular formula C31H38ClF5O2 and a molecular weight of 573.09 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane.

Molecular Properties

• Compound Name: 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane
• PubChem CID: 142813233
• Molecular Formula: C31H38ClF5O2
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.25
• IUPAC Name: 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane
• SMILES: CC.CC.COc1ccc(F)cc1C(C)(C)CC(O)(CC1=CCC=C(c2ccc(F)c(Cl)c2)C=C1)C(F)(F)F
• InChI: InChI=1S/C27H26ClF5O2.2C2H6/c1-25(2,21-14-20(29)10-12-24(21)35-3)16-26(34,27(31,32)33)15-17-5-4-6-18(8-7-17)19-9-11-23(30)22(28)13-19;2*1-2/h5-14,34H,4,15-16H2,1-3H3;2*1-2H3
• InChIKey: BGVANJSUNHBOEK-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane?

The IUPAC name of 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane (CID 142813233) is 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane.

What is the SMILES notation for 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane?

The canonical SMILES for 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane is CC.CC.COc1ccc(F)cc1C(C)(C)CC(O)(CC1=CCC=C(c2ccc(F)c(Cl)c2)C=C1)C(F)(F)F.

What is the InChIKey of 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane?

The InChIKey is BGVANJSUNHBOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF5O2.2C2H6/c1-25(2,21-14-20(29)10-12-24(21)35-3)16-26(34,27(31,32)33)15-17-5-4-6-18(8-7-17)19-9-11-23(30)22(28)13-19;2*1-2/h5-14,34H,4,15-16H2,1-3H3;2*1-2H3.

What are the key properties of 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane?

2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane has a molecular weight of 573.09 g/mol, XLogP of 10.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chloro-4-fluorophenyl)cyclohepta-1,4,6-trien-1-yl]methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol;ethane is sourced from PubChem (CID 142813233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).