4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol

C19H18F6O3 — CID 145189895

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol
SMILESCc1cc(C(c2cc(C)c(O)c(CO)c2)(C(F)(F)F)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C19H18F6O3/c1-9-4-13(5-10(2)15(9)27)17(18(20,21)22,19(23,24)25)14-6-11(3)16(28)12(7-14)8-26/h4-7,26-28H,8H2,1-3H3
InChIKeyPAZLCUUYOCOZBY-UHFFFAOYSA-N
MW408.34 g/mol
LogP4.93
Rot. Bonds3

About 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol

4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol (PubChem CID 145189895) has the molecular formula C19H18F6O3 and a molecular weight of 408.34 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol
PubChem CID145189895
Molecular FormulaC19H18F6O3
Molecular Weight408.34 g/mol
Exact Mass408.12
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol
SMILESCc1cc(C(c2cc(C)c(O)c(CO)c2)(C(F)(F)F)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C19H18F6O3/c1-9-4-13(5-10(2)15(9)27)17(18(20,21)22,19(23,24)25)14-6-11(3)16(28)12(7-14)8-26/h4-7,26-28H,8H2,1-3H3
InChIKeyPAZLCUUYOCOZBY-UHFFFAOYSA-N
XLogP4.93
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol with MolForge

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Related Compounds

4-[1-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]ethyl]-2,6-dimethylphenol;methanol
CID 145345584
2-(hydroxymethyl)-4-iodo-6-methylphenol
CID 74655415
4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol
CID 155931325
[2-fluoro-3-methyl-5-(trifluoromethyl)phenyl]methanol
CID 131534108
2-(hydroxymethyl)-4,6-bis(trifluoromethyl)phenol
CID 134638836
2,6-dimethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenol
CID 87143094
[5-(2-fluoropropan-2-yl)-2-methylphenyl]methanol
CID 84658586
4-(2-bromo-1,1,2,2-tetrafluoroethyl)-2,6-dimethylphenol
CID 121234611
4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid
CID 129167026
4-[2-(3,5-diethyl-4-hydroxyphenyl)propan-2-yl]-2,6-diethylphenol;4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
CID 67945373
3,4-bis(hydroxymethyl)-6-methylbenzene-1,2-diol
CID 174735700
4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol
CID 21199833

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol (CID 145189895) is 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol is Cc1cc(C(c2cc(C)c(O)c(CO)c2)(C(F)(F)F)C(F)(F)F)cc(C)c1O.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol?
The InChIKey is PAZLCUUYOCOZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6O3/c1-9-4-13(5-10(2)15(9)27)17(18(20,21)22,19(23,24)25)14-6-11(3)16(28)12(7-14)8-26/h4-7,26-28H,8H2,1-3H3.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol?
4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol has a molecular weight of 408.34 g/mol, XLogP of 4.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol is sourced from PubChem (CID 145189895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).