2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol

C40H47F9O4 — CID 157202394

IUPAC2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol
SMILESCCC(C)(c1ccc2cc(O)ccc2c1)C(F)(F)F.CCC(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)c1ccc2ccccc2c1
InChIInChI=1S/C15H15F3O.C14H16.C11H16F6O3/c1-3-14(2,15(16,17)18)12-6-4-11-9-13(19)7-5-10(11)8-12;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-4-6(2)8(18)20-7(3)5-9(19,10(12,13)14)11(15,16)17/h4-9,19H,3H2,1-2H3;4-11H,3H2,1-2H3;6-7,19H,4-5H2,1-3H3
InChIKeyAQYIGYFQZGWKQS-UHFFFAOYSA-N
MW762.79 g/mol
LogP12.34
Rot. Bonds9

About 2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol

2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol (PubChem CID 157202394) has the molecular formula C40H47F9O4 and a molecular weight of 762.79 g/mol. Its IUPAC name is 2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol.

Molecular Properties

Compound Name2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol
PubChem CID157202394
Molecular FormulaC40H47F9O4
Molecular Weight762.79 g/mol
Exact Mass762.33
IUPAC Name2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol
SMILESCCC(C)(c1ccc2cc(O)ccc2c1)C(F)(F)F.CCC(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)c1ccc2ccccc2c1
InChIInChI=1S/C15H15F3O.C14H16.C11H16F6O3/c1-3-14(2,15(16,17)18)12-6-4-11-9-13(19)7-5-10(11)8-12;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-4-6(2)8(18)20-7(3)5-9(19,10(12,13)14)11(15,16)17/h4-9,19H,3H2,1-2H3;4-11H,3H2,1-2H3;6-7,19H,4-5H2,1-3H3
InChIKeyAQYIGYFQZGWKQS-UHFFFAOYSA-N
XLogP12.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.79
LogP ≤ 512.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol with MolForge

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Related Compounds

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CID 44399795
(1S,4aS,10aR)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthrene-1-carboxylic acid (4aR,9S)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthren-1-ylmethyl ester
CID 44400680
[(4bS,8aS,9S)-3-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol?
The IUPAC name of 2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol (CID 157202394) is 2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol.
What is the SMILES notation for 2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol?
The canonical SMILES for 2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol is CCC(C)(c1ccc2cc(O)ccc2c1)C(F)(F)F.CCC(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)c1ccc2ccccc2c1.
What is the InChIKey of 2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol?
The InChIKey is AQYIGYFQZGWKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O.C14H16.C11H16F6O3/c1-3-14(2,15(16,17)18)12-6-4-11-9-13(19)7-5-10(11)8-12;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-4-6(2)8(18)20-7(3)5-9(19,10(12,13)14)11(15,16)17/h4-9,19H,3H2,1-2H3;4-11H,3H2,1-2H3;6-7,19H,4-5H2,1-3H3.
What are the key properties of 2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol?
2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol has a molecular weight of 762.79 g/mol, XLogP of 12.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylnaphthalene;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylbutanoate;6-(1,1,1-trifluoro-2-methylbutan-2-yl)naphthalen-2-ol is sourced from PubChem (CID 157202394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).