1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol

C12H15F3O2 — CID 83958038

IUPAC1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol
SMILESCCC(O)(c1cc(C)ccc1OC)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-4-11(16,12(13,14)15)9-7-8(2)5-6-10(9)17-3/h5-7,16H,4H2,1-3H3
InChIKeyXUXQUVNBLNTOSL-UHFFFAOYSA-N
MW248.24 g/mol
LogP3.16
Rot. Bonds3

About 1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol

1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol (PubChem CID 83958038) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol
PubChem CID83958038
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol
SMILESCCC(O)(c1cc(C)ccc1OC)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-4-11(16,12(13,14)15)9-7-8(2)5-6-10(9)17-3/h5-7,16H,4H2,1-3H3
InChIKeyXUXQUVNBLNTOSL-UHFFFAOYSA-N
XLogP3.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methoxy-5-methylphenyl)pentan-3-ol
CID 62796425
3-amino-1,1,1-trifluoro-2-(2-methoxy-4-methylphenyl)propan-2-ol
CID 83919722
2-ethyl-2-(2-methoxy-5-methylphenyl)butanenitrile
CID 55026470
1-iodo-2-(2-methoxy-5-methylphenyl)propan-2-ol
CID 131862050
N,2-diethyl-2-(2-methoxy-5-methylphenyl)butan-1-amine
CID 62594384
2-(4-ethoxy-2,3-dimethylphenyl)-1,1,1-trifluorobutan-2-ol
CID 83958906
1,1,1-trifluoro-2-(4-methoxy-2,3,6-trimethylphenyl)butan-2-ol
CID 83958837
chloro-[2-(2-methoxy-5-methylphenyl)butan-2-yl]phosphane
CID 89214237
ethyl 2-amino-2-(2-methoxy-5-methylphenyl)butanoate
CID 5022792
4-(2-methoxy-5-methylphenyl)heptan-4-amine
CID 54886794
2-[cyclopropyl(difluoro)methyl]-1-methoxy-4-methylbenzene
CID 116841637
ethyl 3-hydroxy-3-(2-methoxy-5-methylphenyl)butanoate
CID 55071451

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol (CID 83958038) is 1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol is CCC(O)(c1cc(C)ccc1OC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol?
The InChIKey is XUXQUVNBLNTOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-4-11(16,12(13,14)15)9-7-8(2)5-6-10(9)17-3/h5-7,16H,4H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol?
1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol has a molecular weight of 248.24 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(2-methoxy-5-methylphenyl)butan-2-ol is sourced from PubChem (CID 83958038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).