1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol

C24H28F6O2 — CID 129119020

IUPAC1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol
SMILESC=C(C)c1ccc2ccc(C(CC)(CC)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)cc2c1
InChIInChI=1S/C24H28F6O2/c1-7-21(8-2,32-20(5,6)22(31,23(25,26)27)24(28,29)30)19-12-11-16-9-10-17(15(3)4)13-18(16)14-19/h9-14,31H,3,7-8H2,1-2,4-6H3
InChIKeyYOXULEOWWGDFQL-UHFFFAOYSA-N
MW462.47 g/mol
LogP7.54
Rot. Bonds7

About 1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol

1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol (PubChem CID 129119020) has the molecular formula C24H28F6O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol
PubChem CID129119020
Molecular FormulaC24H28F6O2
Molecular Weight462.47 g/mol
Exact Mass462.20
IUPAC Name1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol
SMILESC=C(C)c1ccc2ccc(C(CC)(CC)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)cc2c1
InChIInChI=1S/C24H28F6O2/c1-7-21(8-2,32-20(5,6)22(31,23(25,26)27)24(28,29)30)19-12-11-16-9-10-17(15(3)4)13-18(16)14-19/h9-14,31H,3,7-8H2,1-2,4-6H3
InChIKeyYOXULEOWWGDFQL-UHFFFAOYSA-N
XLogP7.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol (CID 129119020) is 1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol is C=C(C)c1ccc2ccc(C(CC)(CC)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)cc2c1.
What is the InChIKey of 1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol?
The InChIKey is YOXULEOWWGDFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6O2/c1-7-21(8-2,32-20(5,6)22(31,23(25,26)27)24(28,29)30)19-12-11-16-9-10-17(15(3)4)13-18(16)14-19/h9-14,31H,3,7-8H2,1-2,4-6H3.
What are the key properties of 1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol?
1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol has a molecular weight of 462.47 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methyl-3-[3-(7-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 129119020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).