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

C23H29F3O2 — CID 129118967

IUPAC1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol
SMILESC=C(C)c1ccc2cc(C(CC)(CC)OC(C)C(C)(O)C(F)(F)F)ccc2c1
InChIInChI=1S/C23H29F3O2/c1-7-22(8-2,28-16(5)21(6,27)23(24,25)26)20-12-11-18-13-17(15(3)4)9-10-19(18)14-20/h9-14,16,27H,3,7-8H2,1-2,4-6H3
InChIKeyDTDXHKASJWBWQM-UHFFFAOYSA-N
MW394.48 g/mol
LogP6.61
Rot. Bonds7

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

1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol (PubChem CID 129118967) has the molecular formula C23H29F3O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol
PubChem CID129118967
Molecular FormulaC23H29F3O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol
SMILESC=C(C)c1ccc2cc(C(CC)(CC)OC(C)C(C)(O)C(F)(F)F)ccc2c1
InChIInChI=1S/C23H29F3O2/c1-7-22(8-2,28-16(5)21(6,27)23(24,25)26)20-12-11-18-13-17(15(3)4)9-10-19(18)14-20/h9-14,16,27H,3,7-8H2,1-2,4-6H3
InChIKeyDTDXHKASJWBWQM-UHFFFAOYSA-N
XLogP6.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 56.61
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-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol (CID 129118967) is 1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol is C=C(C)c1ccc2cc(C(CC)(CC)OC(C)C(C)(O)C(F)(F)F)ccc2c1.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol?
The InChIKey is DTDXHKASJWBWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O2/c1-7-22(8-2,28-16(5)21(6,27)23(24,25)26)20-12-11-18-13-17(15(3)4)9-10-19(18)14-20/h9-14,16,27H,3,7-8H2,1-2,4-6H3.
What are the key properties of 1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol?
1,1,1-trifluoro-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol has a molecular weight of 394.48 g/mol, XLogP of 6.61, 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-2-methyl-3-[3-(6-prop-1-en-2-ylnaphthalen-2-yl)pentan-3-yloxy]butan-2-ol is sourced from PubChem (CID 129118967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).