3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol

C23H24F6O2 — CID 129145487

IUPAC3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol
SMILESC=Cc1cc(C2(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)CCCC2)cc2ccccc12
InChIInChI=1S/C23H24F6O2/c1-4-15-13-17(14-16-9-5-6-10-18(15)16)20(11-7-8-12-20)31-19(2,3)21(30,22(24,25)26)23(27,28)29/h4-6,9-10,13-14,30H,1,7-8,11-12H2,2-3H3
InChIKeyOHSDEEJYCGLYMJ-UHFFFAOYSA-N
MW446.43 g/mol
LogP6.90
Rot. Bonds5

About 3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol

3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol (PubChem CID 129145487) has the molecular formula C23H24F6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol
PubChem CID129145487
Molecular FormulaC23H24F6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol
SMILESC=Cc1cc(C2(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)CCCC2)cc2ccccc12
InChIInChI=1S/C23H24F6O2/c1-4-15-13-17(14-16-9-5-6-10-18(15)16)20(11-7-8-12-20)31-19(2,3)21(30,22(24,25)26)23(27,28)29/h4-6,9-10,13-14,30H,1,7-8,11-12H2,2-3H3
InChIKeyOHSDEEJYCGLYMJ-UHFFFAOYSA-N
XLogP6.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol (CID 129145487) is 3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol is C=Cc1cc(C2(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)CCCC2)cc2ccccc12.
What is the InChIKey of 3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol?
The InChIKey is OHSDEEJYCGLYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6O2/c1-4-15-13-17(14-16-9-5-6-10-18(15)16)20(11-7-8-12-20)31-19(2,3)21(30,22(24,25)26)23(27,28)29/h4-6,9-10,13-14,30H,1,7-8,11-12H2,2-3H3.
What are the key properties of 3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol?
3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol has a molecular weight of 446.43 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethenylnaphthalen-2-yl)cyclopentyl]oxy-1,1,1-trifluoro-3-methyl-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 129145487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).