6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol

C22H26F4O2 — CID 10194268

IUPAC6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H26F4O2/c1-20(2,18-14-17(23)11-12-19(18)28-3)15-21(27,22(24,25)26)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,27H,7,10,13,15H2,1-3H3
InChIKeyJMCNSTVMYJKSPB-UHFFFAOYSA-N
MW398.44 g/mol
LogP5.82
Rot. Bonds8

About 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol

6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol (PubChem CID 10194268) has the molecular formula C22H26F4O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol.

Molecular Properties

Compound Name6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol
PubChem CID10194268
Molecular FormulaC22H26F4O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H26F4O2/c1-20(2,18-14-17(23)11-12-19(18)28-3)15-21(27,22(24,25)26)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,27H,7,10,13,15H2,1-3H3
InChIKeyJMCNSTVMYJKSPB-UHFFFAOYSA-N
XLogP5.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol?
The IUPAC name of 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol (CID 10194268) is 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol.
What is the SMILES notation for 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol?
The canonical SMILES for 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol?
The InChIKey is JMCNSTVMYJKSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4O2/c1-20(2,18-14-17(23)11-12-19(18)28-3)15-21(27,22(24,25)26)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12,14,27H,7,10,13,15H2,1-3H3.
What are the key properties of 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol?
6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol has a molecular weight of 398.44 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methoxyphenyl)-6-methyl-1-phenyl-4-(trifluoromethyl)heptan-4-ol is sourced from PubChem (CID 10194268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).