3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol

C13H14F6O2 — CID 103310612

IUPAC3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol
SMILESCOc1c(C)cc(C(O)C(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C13H14F6O2/c1-6-4-8(5-7(2)10(6)21-3)9(20)11(12(14,15)16)13(17,18)19/h4-5,9,11,20H,1-3H3
InChIKeyMWAWBCDIZSHOHU-UHFFFAOYSA-N
MW316.24 g/mol
LogP4.09
Rot. Bonds3

About 3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol

3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol (PubChem CID 103310612) has the molecular formula C13H14F6O2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol
PubChem CID103310612
Molecular FormulaC13H14F6O2
Molecular Weight316.24 g/mol
Exact Mass316.09
IUPAC Name3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol
SMILESCOc1c(C)cc(C(O)C(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C13H14F6O2/c1-6-4-8(5-7(2)10(6)21-3)9(20)11(12(14,15)16)13(17,18)19/h4-5,9,11,20H,1-3H3
InChIKeyMWAWBCDIZSHOHU-UHFFFAOYSA-N
XLogP4.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(4-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 82395059
5-(1-chloro-2,2,2-trifluoroethyl)-2-methoxy-1,3-dimethylbenzene
CID 83067903
(3,5-dimethylphenyl)-(4-methoxy-3,5-dimethylphenyl)methanol
CID 83068712
ethyl 2,3-dihydroxy-3-(4-methoxy-3,5-dimethylphenyl)propanoate
CID 171866441
N-ethyl-2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)ethanamine
CID 83057070
(1S)-1-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 97293367
1-(4-methoxy-3,5-dimethylphenyl)-2-methylsulfanylethanol
CID 116830247
(1R)-3-amino-1-(4-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 96774274
(1-aminocyclopropyl)-(4-methoxy-3,5-dimethylphenyl)methanol
CID 116836231
2-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 116964178
4-methoxy-3,5-dimethylphenol
CID 643378
1-(2,5-dimethylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-ol
CID 103310547

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol?
The IUPAC name of 3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol (CID 103310612) is 3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol.
What is the SMILES notation for 3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol?
The canonical SMILES for 3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol is COc1c(C)cc(C(O)C(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol?
The InChIKey is MWAWBCDIZSHOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O2/c1-6-4-8(5-7(2)10(6)21-3)9(20)11(12(14,15)16)13(17,18)19/h4-5,9,11,20H,1-3H3.
What are the key properties of 3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol?
3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol has a molecular weight of 316.24 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)-2-(trifluoromethyl)propan-1-ol is sourced from PubChem (CID 103310612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).