1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol

C15H21F3O3 — CID 141115742

IUPAC1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol
SMILESCOc1cc(C)ccc1C(O)C(O)(CC(C)C)C(F)(F)F
InChIInChI=1S/C15H21F3O3/c1-9(2)8-14(20,15(16,17)18)13(19)11-6-5-10(3)7-12(11)21-4/h5-7,9,13,19-20H,8H2,1-4H3
InChIKeyLHDWCTXSZGNGBZ-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.38
Rot. Bonds5

About 1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol

1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol (PubChem CID 141115742) has the molecular formula C15H21F3O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol.

Molecular Properties

Compound Name1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol
PubChem CID141115742
Molecular FormulaC15H21F3O3
Molecular Weight306.32 g/mol
Exact Mass306.14
IUPAC Name1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol
SMILESCOc1cc(C)ccc1C(O)C(O)(CC(C)C)C(F)(F)F
InChIInChI=1S/C15H21F3O3/c1-9(2)8-14(20,15(16,17)18)13(19)11-6-5-10(3)7-12(11)21-4/h5-7,9,13,19-20H,8H2,1-4H3
InChIKeyLHDWCTXSZGNGBZ-UHFFFAOYSA-N
XLogP3.38
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxy-4-methylphenyl)propan-1-ol
CID 14432753
1-(2-methoxy-4-methylphenyl)ethanamine;hydrochloride
CID 127021057
1-amino-3-(2-methoxy-4-methylphenyl)butan-2-ol
CID 83909356
2-ethyl-1-(2-methoxy-4-methylphenyl)butan-1-ol
CID 106790666
3-amino-1-(2-methoxy-4-methylphenyl)propane-1,2-diol
CID 170827970
1-(2,4-dimethylpentan-2-yloxy)-2-methoxy-4-methylbenzene
CID 90705178
3-[[1-(2-methoxy-4-methylphenyl)ethylamino]methyl]pentan-3-ol
CID 65105446
2-(2,6-dimethylphenyl)-1-(2-methoxy-4-methylphenyl)ethanol
CID 106791042
(3,5-dimethylphenyl)-(2-methoxy-4-methylphenyl)methanol
CID 106790985
3-amino-1,1,1-trifluoro-2-(2-methoxy-4-methylphenyl)propan-2-ol
CID 83919722
(2-methoxy-4-methylphenyl)-[3-(2-methylpropyl)phenyl]methanol
CID 106790968
2-(2-methoxy-4-methylphenyl)-3-methylbutan-1-amine
CID 82395562

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol?
The IUPAC name of 1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol (CID 141115742) is 1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol.
What is the SMILES notation for 1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol?
The canonical SMILES for 1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol is COc1cc(C)ccc1C(O)C(O)(CC(C)C)C(F)(F)F.
What is the InChIKey of 1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol?
The InChIKey is LHDWCTXSZGNGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3/c1-9(2)8-14(20,15(16,17)18)13(19)11-6-5-10(3)7-12(11)21-4/h5-7,9,13,19-20H,8H2,1-4H3.
What are the key properties of 1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol?
1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol has a molecular weight of 306.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-methylphenyl)-4-methyl-2-(trifluoromethyl)pentane-1,2-diol is sourced from PubChem (CID 141115742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).