1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol

C23H26F6O2 — CID 129118950

IUPAC1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol
SMILESC=C(C)c1cc(C(CC)(CC)OC(C)C(O)(C(F)(F)F)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C23H26F6O2/c1-6-20(7-2,31-15(5)21(30,22(24,25)26)23(27,28)29)17-12-16-10-8-9-11-18(16)19(13-17)14(3)4/h8-13,15,30H,3,6-7H2,1-2,4-5H3
InChIKeyHWDAVWXSBJKRIS-UHFFFAOYSA-N
MW448.45 g/mol
LogP7.15
Rot. Bonds7

About 1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol

1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol (PubChem CID 129118950) has the molecular formula C23H26F6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol
PubChem CID129118950
Molecular FormulaC23H26F6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol
SMILESC=C(C)c1cc(C(CC)(CC)OC(C)C(O)(C(F)(F)F)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C23H26F6O2/c1-6-20(7-2,31-15(5)21(30,22(24,25)26)23(27,28)29)17-12-16-10-8-9-11-18(16)19(13-17)14(3)4/h8-13,15,30H,3,6-7H2,1-2,4-5H3
InChIKeyHWDAVWXSBJKRIS-UHFFFAOYSA-N
XLogP7.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 57.15
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-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol (CID 129118950) is 1,1,1-trifluoro-3-[3-(4-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-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol is C=C(C)c1cc(C(CC)(CC)OC(C)C(O)(C(F)(F)F)C(F)(F)F)cc2ccccc12.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol?
The InChIKey is HWDAVWXSBJKRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6O2/c1-6-20(7-2,31-15(5)21(30,22(24,25)26)23(27,28)29)17-12-16-10-8-9-11-18(16)19(13-17)14(3)4/h8-13,15,30H,3,6-7H2,1-2,4-5H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol?
1,1,1-trifluoro-3-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol has a molecular weight of 448.45 g/mol, XLogP of 7.15, 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-[3-(4-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 129118950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).