2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C20H20Cl2F4O2 — CID 10216788

IUPAC2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1c(Cl)cccc1Cl)C(F)(F)F
InChIInChI=1S/C20H20Cl2F4O2/c1-18(2,14-9-12(23)7-8-17(14)28-3)11-19(27,20(24,25)26)10-13-15(21)5-4-6-16(13)22/h4-9,27H,10-11H2,1-3H3
InChIKeyHKQIVQXRLSITNO-UHFFFAOYSA-N
MW439.28 g/mol
LogP6.34
Rot. Bonds6

About 2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 10216788) has the molecular formula C20H20Cl2F4O2 and a molecular weight of 439.28 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID10216788
Molecular FormulaC20H20Cl2F4O2
Molecular Weight439.28 g/mol
Exact Mass438.08
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1c(Cl)cccc1Cl)C(F)(F)F
InChIInChI=1S/C20H20Cl2F4O2/c1-18(2,14-9-12(23)7-8-17(14)28-3)11-19(27,20(24,25)26)10-13-15(21)5-4-6-16(13)22/h4-9,27H,10-11H2,1-3H3
InChIKeyHKQIVQXRLSITNO-UHFFFAOYSA-N
XLogP6.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.28
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 10216788) is 2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1c(Cl)cccc1Cl)C(F)(F)F.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is HKQIVQXRLSITNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F4O2/c1-18(2,14-9-12(23)7-8-17(14)28-3)11-19(27,20(24,25)26)10-13-15(21)5-4-6-16(13)22/h4-9,27H,10-11H2,1-3H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 439.28 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 10216788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).