(2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol

C22H26F6O4 — CID 158657667

IUPAC(2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol
SMILESCOc1ccccc1CC(O)CC(F)(F)F.COc1ccccc1C[C@@H](O)CC(F)(F)F
InChIInChI=1S/2C11H13F3O2/c2*1-16-10-5-3-2-4-8(10)6-9(15)7-11(12,13)14/h2*2-5,9,15H,6-7H2,1H3/t9-;/m1./s1
InChIKeyICIQJHAICZAKAW-SBSPUUFOSA-N
MW468.43 g/mol
LogP5.10
Rot. Bonds8

About (2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol

(2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol (PubChem CID 158657667) has the molecular formula C22H26F6O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is (2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name(2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol
PubChem CID158657667
Molecular FormulaC22H26F6O4
Molecular Weight468.43 g/mol
Exact Mass468.17
IUPAC Name(2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol
SMILESCOc1ccccc1CC(O)CC(F)(F)F.COc1ccccc1C[C@@H](O)CC(F)(F)F
InChIInChI=1S/2C11H13F3O2/c2*1-16-10-5-3-2-4-8(10)6-9(15)7-11(12,13)14/h2*2-5,9,15H,6-7H2,1H3/t9-;/m1./s1
InChIKeyICIQJHAICZAKAW-SBSPUUFOSA-N
XLogP5.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 62608604

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol?
The IUPAC name of (2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol (CID 158657667) is (2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol.
What is the SMILES notation for (2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol?
The canonical SMILES for (2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol is COc1ccccc1CC(O)CC(F)(F)F.COc1ccccc1C[C@@H](O)CC(F)(F)F.
What is the InChIKey of (2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol?
The InChIKey is ICIQJHAICZAKAW-SBSPUUFOSA-N. The full InChI is InChI=1S/2C11H13F3O2/c2*1-16-10-5-3-2-4-8(10)6-9(15)7-11(12,13)14/h2*2-5,9,15H,6-7H2,1H3/t9-;/m1./s1.
What are the key properties of (2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol?
(2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol has a molecular weight of 468.43 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol;4,4,4-trifluoro-1-(2-methoxyphenyl)butan-2-ol is sourced from PubChem (CID 158657667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).