4-methyl-3-(2,2,2-trifluoroethyl)phenol

C9H9F3O — CID 16756490

IUPAC4-methyl-3-(2,2,2-trifluoroethyl)phenol
SMILESCc1ccc(O)cc1CC(F)(F)F
InChIInChI=1S/C9H9F3O/c1-6-2-3-8(13)4-7(6)5-9(10,11)12/h2-4,13H,5H2,1H3
InChIKeyNLYFIFFPDHWRBR-UHFFFAOYSA-N
MW190.16 g/mol
LogP2.81
Rot. Bonds1

About 4-methyl-3-(2,2,2-trifluoroethyl)phenol

4-methyl-3-(2,2,2-trifluoroethyl)phenol (PubChem CID 16756490) has the molecular formula C9H9F3O and a molecular weight of 190.16 g/mol. Its IUPAC name is 4-methyl-3-(2,2,2-trifluoroethyl)phenol.

Molecular Properties

Compound Name4-methyl-3-(2,2,2-trifluoroethyl)phenol
PubChem CID16756490
Molecular FormulaC9H9F3O
Molecular Weight190.16 g/mol
Exact Mass190.06
IUPAC Name4-methyl-3-(2,2,2-trifluoroethyl)phenol
SMILESCc1ccc(O)cc1CC(F)(F)F
InChIInChI=1S/C9H9F3O/c1-6-2-3-8(13)4-7(6)5-9(10,11)12/h2-4,13H,5H2,1H3
InChIKeyNLYFIFFPDHWRBR-UHFFFAOYSA-N
XLogP2.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-propan-2-yl-4-(2,2,2-trifluoroethyl)phenol
CID 166533091
5-hydroxy-2-(2,2,2-trifluoroethyl)benzoic acid
CID 91883399
3-fluoro-2-methyl-4-(2,2,2-trifluoroethyl)phenol
CID 164732401
4-methyl-3-(5-methylhex-4-enyl)phenol
CID 53361663
3-but-3-enyl-4-methylphenol
CID 59165328
3-(3-aminobutyl)-4-methylphenol
CID 130001431
3-[(3S)-3-aminobutyl]-4-methylphenol
CID 130741104
ethane;3-ethyl-4-methylphenol;2-methylbutane;propane
CID 142020100
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
3,4-dimethylphenol;hydrofluoride
CID 163210270
3-tert-butyl-4-methylphenol
CID 13130216
1-[(5-hydroxy-2-methylphenyl)methylamino]ethane-1,2-diol
CID 101326283

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,2,2-trifluoroethyl)phenol?
The IUPAC name of 4-methyl-3-(2,2,2-trifluoroethyl)phenol (CID 16756490) is 4-methyl-3-(2,2,2-trifluoroethyl)phenol.
What is the SMILES notation for 4-methyl-3-(2,2,2-trifluoroethyl)phenol?
The canonical SMILES for 4-methyl-3-(2,2,2-trifluoroethyl)phenol is Cc1ccc(O)cc1CC(F)(F)F.
What is the InChIKey of 4-methyl-3-(2,2,2-trifluoroethyl)phenol?
The InChIKey is NLYFIFFPDHWRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O/c1-6-2-3-8(13)4-7(6)5-9(10,11)12/h2-4,13H,5H2,1H3.
What are the key properties of 4-methyl-3-(2,2,2-trifluoroethyl)phenol?
4-methyl-3-(2,2,2-trifluoroethyl)phenol has a molecular weight of 190.16 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,2,2-trifluoroethyl)phenol is sourced from PubChem (CID 16756490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).