5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol

C18H19F3O — CID 161235040

IUPAC5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol
SMILESCc1ccc(C(C)(c2ccc(C)c(O)c2)C(F)(F)F)cc1C
InChIInChI=1S/C18H19F3O/c1-11-5-7-14(9-13(11)3)17(4,18(19,20)21)15-8-6-12(2)16(22)10-15/h5-10,22H,1-4H3
InChIKeyXNVQMTJKALDKFB-UHFFFAOYSA-N
MW308.34 g/mol
LogP5.19
Rot. Bonds2

About 5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol

5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol (PubChem CID 161235040) has the molecular formula C18H19F3O and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol.

Molecular Properties

Compound Name5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol
PubChem CID161235040
Molecular FormulaC18H19F3O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol
SMILESCc1ccc(C(C)(c2ccc(C)c(O)c2)C(F)(F)F)cc1C
InChIInChI=1S/C18H19F3O/c1-11-5-7-14(9-13(11)3)17(4,18(19,20)21)15-8-6-12(2)16(22)10-15/h5-10,22H,1-4H3
InChIKeyXNVQMTJKALDKFB-UHFFFAOYSA-N
XLogP5.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.34
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(1,1-difluoroethyl)-2-methylphenol
CID 84654331
4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-1,2-dimethylbenzene
CID 87608464
4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 158847431
2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14438707
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenoxy]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-1,2-dimethylbenzene
CID 157348839
4-[1-(3,4-dimethylphenyl)-1,2,2,3,3,3-hexafluoropropyl]-1,2-dimethylbenzene
CID 57319758
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[1,1,1-trifluoro-2-(4-methylphenyl)propan-2-yl]benzene
CID 157463661
5-(2,3-dimethylpentan-3-yl)-2-methylphenol
CID 175623651
4-(2-fluoro-2,3,4,4-tetramethylpentan-3-yl)-1,2-dimethylbenzene
CID 144617346
5-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-methylphenol
CID 66510873
2-(3,4-dimethylphenyl)-2,2-difluoroacetic acid
CID 39058323
1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
CID 164677102

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol?
The IUPAC name of 5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol (CID 161235040) is 5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol.
What is the SMILES notation for 5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol?
The canonical SMILES for 5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol is Cc1ccc(C(C)(c2ccc(C)c(O)c2)C(F)(F)F)cc1C.
What is the InChIKey of 5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol?
The InChIKey is XNVQMTJKALDKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O/c1-11-5-7-14(9-13(11)3)17(4,18(19,20)21)15-8-6-12(2)16(22)10-15/h5-10,22H,1-4H3.
What are the key properties of 5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol?
5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol has a molecular weight of 308.34 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol is sourced from PubChem (CID 161235040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).