2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

C13H17F3O3 — CID 83921421

IUPAC2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCOc1cc(C(F)(F)F)ccc1CCC(CO)CO
InChIInChI=1S/C13H17F3O3/c1-19-12-6-11(13(14,15)16)5-4-10(12)3-2-9(7-17)8-18/h4-6,9,17-18H,2-3,7-8H2,1H3
InChIKeyQHJJVNLRXSEBBH-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.25
Rot. Bonds6

About 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol

2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 83921421) has the molecular formula C13H17F3O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID83921421
Molecular FormulaC13H17F3O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESCOc1cc(C(F)(F)F)ccc1CCC(CO)CO
InChIInChI=1S/C13H17F3O3/c1-19-12-6-11(13(14,15)16)5-4-10(12)3-2-9(7-17)8-18/h4-6,9,17-18H,2-3,7-8H2,1H3
InChIKeyQHJJVNLRXSEBBH-UHFFFAOYSA-N
XLogP2.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-methoxy-4-(trifluoromethyl)phenyl]pentan-2-one
CID 83921366
4-[2-methoxy-4-(trifluoromethyl)phenyl]butanethioamide
CID 83921419
1-(2,2-dimethylpropyl)-2-methoxy-4-(trifluoromethyl)benzene
CID 130220201
O-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315137
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]-3-methyloxirane
CID 83921462
2-[[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethylamino]methyl]phenol
CID 168972893
2-methoxy-1-[(Z)-2-methylpent-3-enyl]-4-(trifluoromethyl)benzene
CID 83921455
2-[2-methoxy-5-(trifluoromethyl)phenyl]-2-methylpropan-1-ol
CID 117373100
ethane;2-methoxy-4-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
CID 144539777
4-[2-ethoxy-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 83921247
2,2,2-trifluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanol
CID 83949728
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171251936

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (CID 83921421) is 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is COc1cc(C(F)(F)F)ccc1CCC(CO)CO.
What is the InChIKey of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is QHJJVNLRXSEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3/c1-19-12-6-11(13(14,15)16)5-4-10(12)3-2-9(7-17)8-18/h4-6,9,17-18H,2-3,7-8H2,1H3.
What are the key properties of 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 278.27 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 83921421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).