1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol

C21H25F3O2 — CID 129119012

IUPAC1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol
SMILESC=C(C)c1ccc2c(C(C)(C)OC(C)C(C)(O)C(F)(F)F)cccc2c1
InChIInChI=1S/C21H25F3O2/c1-13(2)15-10-11-17-16(12-15)8-7-9-18(17)19(4,5)26-14(3)20(6,25)21(22,23)24/h7-12,14,25H,1H2,2-6H3
InChIKeyFBVOQJJVJICISH-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.83
Rot. Bonds5

About 1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol

1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol (PubChem CID 129119012) has the molecular formula C21H25F3O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol
PubChem CID129119012
Molecular FormulaC21H25F3O2
Molecular Weight366.42 g/mol
Exact Mass366.18
IUPAC Name1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol
SMILESC=C(C)c1ccc2c(C(C)(C)OC(C)C(C)(O)C(F)(F)F)cccc2c1
InChIInChI=1S/C21H25F3O2/c1-13(2)15-10-11-17-16(12-15)8-7-9-18(17)19(4,5)26-14(3)20(6,25)21(22,23)24/h7-12,14,25H,1H2,2-6H3
InChIKeyFBVOQJJVJICISH-UHFFFAOYSA-N
XLogP5.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.83
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-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol (CID 129119012) is 1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol is C=C(C)c1ccc2c(C(C)(C)OC(C)C(C)(O)C(F)(F)F)cccc2c1.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol?
The InChIKey is FBVOQJJVJICISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3O2/c1-13(2)15-10-11-17-16(12-15)8-7-9-18(17)19(4,5)26-14(3)20(6,25)21(22,23)24/h7-12,14,25H,1H2,2-6H3.
What are the key properties of 1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol?
1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol has a molecular weight of 366.42 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyl-3-[2-(6-prop-1-en-2-ylnaphthalen-1-yl)propan-2-yloxy]butan-2-ol is sourced from PubChem (CID 129119012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).