1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol

C21H24F4O3 — CID 10216152

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol
SMILESCOc1ccc(CC(O)(CC(C)(C)c2cc(F)ccc2OC)C(F)(F)F)cc1
InChIInChI=1S/C21H24F4O3/c1-19(2,17-11-15(22)7-10-18(17)28-4)13-20(26,21(23,24)25)12-14-5-8-16(27-3)9-6-14/h5-11,26H,12-13H2,1-4H3
InChIKeyMPRNSLKNQGUKGG-UHFFFAOYSA-N
MW400.41 g/mol
LogP5.05
Rot. Bonds7

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol (PubChem CID 10216152) has the molecular formula C21H24F4O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol
PubChem CID10216152
Molecular FormulaC21H24F4O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol
SMILESCOc1ccc(CC(O)(CC(C)(C)c2cc(F)ccc2OC)C(F)(F)F)cc1
InChIInChI=1S/C21H24F4O3/c1-19(2,17-11-15(22)7-10-18(17)28-4)13-20(26,21(23,24)25)12-14-5-8-16(27-3)9-6-14/h5-11,26H,12-13H2,1-4H3
InChIKeyMPRNSLKNQGUKGG-UHFFFAOYSA-N
XLogP5.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol (CID 10216152) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol is COc1ccc(CC(O)(CC(C)(C)c2cc(F)ccc2OC)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol?
The InChIKey is MPRNSLKNQGUKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4O3/c1-19(2,17-11-15(22)7-10-18(17)28-4)13-20(26,21(23,24)25)12-14-5-8-16(27-3)9-6-14/h5-11,26H,12-13H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol has a molecular weight of 400.41 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 10216152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).