3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol

C17H17F3O2 — CID 53222073

IUPAC3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
SMILESCC(C)(C)c1ccc(-c2cc(O)cc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C17H17F3O2/c1-16(2,3)13-6-4-11(5-7-13)12-8-14(21)10-15(9-12)22-17(18,19)20/h4-10,21H,1-3H3
InChIKeyZBPGFHPFFGLJTB-UHFFFAOYSA-N
MW310.32 g/mol
LogP5.26
Rot. Bonds2

About 3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol

3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol (PubChem CID 53222073) has the molecular formula C17H17F3O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
PubChem CID53222073
Molecular FormulaC17H17F3O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
SMILESCC(C)(C)c1ccc(-c2cc(O)cc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C17H17F3O2/c1-16(2,3)13-6-4-11(5-7-13)12-8-14(21)10-15(9-12)22-17(18,19)20/h4-10,21H,1-3H3
InChIKeyZBPGFHPFFGLJTB-UHFFFAOYSA-N
XLogP5.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.32
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol
CID 58008384
4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222015
3-(3-fluoro-4-methylphenyl)-5-(trifluoromethoxy)phenol
CID 53221967
3-(4-fluoro-3-methylphenyl)-5-(trifluoromethoxy)phenol
CID 53221969
3-(3-hydroxyphenyl)-5-(trifluoromethoxy)phenol
CID 53221920
4-[3-hydroxy-5-(trifluoromethoxy)phenyl]-N,N-dimethylbenzenesulfonamide
CID 53222199
3-(3-chloro-4-fluorophenyl)-5-(trifluoromethoxy)phenol
CID 53222067
3-(2-methylphenyl)-5-(trifluoromethoxy)phenol
CID 53221910
3-(3-aminophenyl)-5-(trifluoromethoxy)phenol
CID 53221916
2-fluoro-4-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzoic acid
CID 53222099
2-chloro-5-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzamide
CID 53222149
3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenol
CID 175836404

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol (CID 53222073) is 3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol is CC(C)(C)c1ccc(-c2cc(O)cc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol?
The InChIKey is ZBPGFHPFFGLJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O2/c1-16(2,3)13-6-4-11(5-7-13)12-8-14(21)10-15(9-12)22-17(18,19)20/h4-10,21H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol?
3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol has a molecular weight of 310.32 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol is sourced from PubChem (CID 53222073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).