2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C14H13F9O2 — CID 58543613

IUPAC2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(C)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C14H13F9O2/c1-6-5-9(11(25,13(18,19)20)14(21,22)23)7(2)4-8(6)10(3,24)12(15,16)17/h4-5,24-25H,1-3H3
InChIKeyHOFKKOVYBOOMQM-UHFFFAOYSA-N
MW384.24 g/mol
LogP4.39
Rot. Bonds2

About 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 58543613) has the molecular formula C14H13F9O2 and a molecular weight of 384.24 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID58543613
Molecular FormulaC14H13F9O2
Molecular Weight384.24 g/mol
Exact Mass384.08
IUPAC Name2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(C)cc1C(C)(O)C(F)(F)F
InChIInChI=1S/C14H13F9O2/c1-6-5-9(11(25,13(18,19)20)14(21,22)23)7(2)4-8(6)10(3,24)12(15,16)17/h4-5,24-25H,1-3H3
InChIKeyHOFKKOVYBOOMQM-UHFFFAOYSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenol
CID 118535521
1,1,1-trifluoro-2-[5-(2-hydroxypropan-2-yl)-2,4-dimethylphenyl]propan-2-ol
CID 118176007
1,1,1-trifluoro-2-(2-fluoro-5-iodo-4-methylphenyl)propan-2-ol
CID 138561765
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,6-dimethylphenol
CID 118535872
2-(2,3-dimethylphenyl)-1,1,1-trifluoropropan-2-ol
CID 58543603
2-[3,4-diamino-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 167699667
[2-[difluoro(hydroxy)methyl]-4,5-dimethylphenyl]-difluoromethanol
CID 58543652
2-(3,5-dimethyl-2-propoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 83959162
1,1,1,3,3,3-hexafluoro-2-[5-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dimethylphenyl]methyl]-2,3-dimethylphenyl]propan-2-ol
CID 121441136
1-(1,1-difluoroethyl)-2,4,5-trimethylbenzene
CID 116841558
3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)propan-2-ol
CID 64985200
2-[2,3-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 167218419

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 58543613) is 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)c(C)cc1C(C)(O)C(F)(F)F.
What is the InChIKey of 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is HOFKKOVYBOOMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F9O2/c1-6-5-9(11(25,13(18,19)20)14(21,22)23)7(2)4-8(6)10(3,24)12(15,16)17/h4-5,24-25H,1-3H3.
What are the key properties of 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 384.24 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 58543613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).