4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

C20H20F6O2 — CID 146602764

IUPAC4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESCCCOc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1CC
InChIInChI=1S/C20H20F6O2/c1-3-11-28-17-10-7-15(12-13(17)4-2)18(19(21,22)23,20(24,25)26)14-5-8-16(27)9-6-14/h5-10,12,27H,3-4,11H2,1-2H3
InChIKeyKWLLWHIMAZTCKH-UHFFFAOYSA-N
MW406.37 g/mol
LogP6.15
Rot. Bonds6

About 4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (PubChem CID 146602764) has the molecular formula C20H20F6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
PubChem CID146602764
Molecular FormulaC20H20F6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESCCCOc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1CC
InChIInChI=1S/C20H20F6O2/c1-3-11-28-17-10-7-15(12-13(17)4-2)18(19(21,22)23,20(24,25)26)14-5-8-16(27)9-6-14/h5-10,12,27H,3-4,11H2,1-2H3
InChIKeyKWLLWHIMAZTCKH-UHFFFAOYSA-N
XLogP6.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol with MolForge

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Related Compounds

2-[2-ethyl-4-[2-[3-ethyl-4-(2-hydroxyethoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]ethanol
CID 139707349
3-[2-propoxy-5-(trifluoromethyl)phenyl]propane-1-thiol
CID 83921271
4-propoxybenzene-1,3-diol
CID 66563298
5-[2-propoxy-5-(trifluoromethyl)phenyl]pentane-2,3-diol
CID 83921363
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752
1,1,1-trifluoro-2-[2-propoxy-5-(trifluoromethyl)phenyl]propan-2-ol
CID 83949751
2-(3,4-dipropoxyphenyl)-1,1,1-trifluoropropan-2-amine
CID 63897713
[2-butoxy-5-(trifluoromethyl)phenyl]methanamine
CID 43267438
4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol
CID 21200860
3-propoxy-4-propylphenol
CID 22123839
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159467125
1-phenyl-2-[[2-propoxy-5-(trifluoromethyl)phenyl]methyl]hydrazine
CID 169386670

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The IUPAC name of 4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (CID 146602764) is 4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.
What is the SMILES notation for 4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The canonical SMILES for 4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is CCCOc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1CC.
What is the InChIKey of 4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The InChIKey is KWLLWHIMAZTCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6O2/c1-3-11-28-17-10-7-15(12-13(17)4-2)18(19(21,22)23,20(24,25)26)14-5-8-16(27)9-6-14/h5-10,12,27H,3-4,11H2,1-2H3.
What are the key properties of 4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol has a molecular weight of 406.37 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyl-4-propoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is sourced from PubChem (CID 146602764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).