3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol

C11H13F3O — CID 166533091

IUPAC3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol
SMILESCC(C)c1cc(O)ccc1CC(F)(F)F
InChIInChI=1S/C11H13F3O/c1-7(2)10-5-9(15)4-3-8(10)6-11(12,13)14/h3-5,7,15H,6H2,1-2H3
InChIKeyHCMULYVNWSTQCJ-UHFFFAOYSA-N
MW218.22 g/mol
LogP3.62
Rot. Bonds2

About 3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol

3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol (PubChem CID 166533091) has the molecular formula C11H13F3O and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol.

Molecular Properties

Compound Name3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol
PubChem CID166533091
Molecular FormulaC11H13F3O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol
SMILESCC(C)c1cc(O)ccc1CC(F)(F)F
InChIInChI=1S/C11H13F3O/c1-7(2)10-5-9(15)4-3-8(10)6-11(12,13)14/h3-5,7,15H,6H2,1-2H3
InChIKeyHCMULYVNWSTQCJ-UHFFFAOYSA-N
XLogP3.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(hydroxymethyl)-3-propan-2-ylphenol
CID 22011208
4-methyl-3-(2,2,2-trifluoroethyl)phenol
CID 16756490
5-hydroxy-2-(2,2,2-trifluoroethyl)benzoic acid
CID 91883399
ethane;2-propan-2-ylbenzene-1,4-diol
CID 142526046
4-[2-(4-hydroxy-2-propan-2-ylphenyl)butan-2-yl]-3-propan-2-ylphenol
CID 139772711
4-methyl-2-propan-2-yl-1-(2,2,2-trifluoroethoxymethyl)benzene
CID 170761957
ethane;3-propan-2-yl-4-sulfanylphenol
CID 145374319
4-(1-hydroxyethyl)-3-(trifluoromethyl)phenol
CID 84673833
5-amino-2-(2,2,2-trifluoroethyl)phenol
CID 67960100
1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione
CID 21279175
2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol
CID 131515495
3-[(1S)-1-amino-2-hydroxypropyl]-4-ethylphenol
CID 131128646

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol?
The IUPAC name of 3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol (CID 166533091) is 3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol.
What is the SMILES notation for 3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol?
The canonical SMILES for 3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol is CC(C)c1cc(O)ccc1CC(F)(F)F.
What is the InChIKey of 3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol?
The InChIKey is HCMULYVNWSTQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O/c1-7(2)10-5-9(15)4-3-8(10)6-11(12,13)14/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol?
3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol has a molecular weight of 218.22 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol is sourced from PubChem (CID 166533091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).