1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol

C27H27F5O3 — CID 58960015

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1-c1cccc(CC(O)(CC(C)(C)c2cc(F)ccc2OC)C(F)(F)F)c1
InChIInChI=1S/C27H27F5O3/c1-25(2,22-14-20(29)9-11-24(22)35-4)16-26(33,27(30,31)32)15-17-6-5-7-18(12-17)21-13-19(28)8-10-23(21)34-3/h5-14,33H,15-16H2,1-4H3
InChIKeyKJDVNYMIIOSJTI-UHFFFAOYSA-N
MW494.50 g/mol
LogP6.85
Rot. Bonds8

About 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol (PubChem CID 58960015) has the molecular formula C27H27F5O3 and a molecular weight of 494.50 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol
PubChem CID58960015
Molecular FormulaC27H27F5O3
Molecular Weight494.50 g/mol
Exact Mass494.19
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1-c1cccc(CC(O)(CC(C)(C)c2cc(F)ccc2OC)C(F)(F)F)c1
InChIInChI=1S/C27H27F5O3/c1-25(2,22-14-20(29)9-11-24(22)35-4)16-26(33,27(30,31)32)15-17-6-5-7-18(12-17)21-13-19(28)8-10-23(21)34-3/h5-14,33H,15-16H2,1-4H3
InChIKeyKJDVNYMIIOSJTI-UHFFFAOYSA-N
XLogP6.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 56.85
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-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol (CID 58960015) is 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol is COc1ccc(F)cc1-c1cccc(CC(O)(CC(C)(C)c2cc(F)ccc2OC)C(F)(F)F)c1.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol?
The InChIKey is KJDVNYMIIOSJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5O3/c1-25(2,22-14-20(29)9-11-24(22)35-4)16-26(33,27(30,31)32)15-17-6-5-7-18(12-17)21-13-19(28)8-10-23(21)34-3/h5-14,33H,15-16H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-2-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol has a molecular weight of 494.50 g/mol, XLogP of 6.85, 8 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-[[3-(5-fluoro-2-methoxyphenyl)phenyl]methyl]-4-methylpentan-2-ol is sourced from PubChem (CID 58960015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).