methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate

C11H11F3O4 — CID 65019211

IUPACmethyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4/c1-17-10(16)7-2-4-8(5-3-7)18-6-9(15)11(12,13)14/h2-5,9,15H,6H2,1H3
InChIKeyGECFCMZPDBGJII-UHFFFAOYSA-N
MW264.20 g/mol
LogP1.78
Rot. Bonds4

About methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate

methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate (PubChem CID 65019211) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
PubChem CID65019211
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Namemethyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
SMILESCOC(=O)c1ccc(OCC(O)C(F)(F)F)cc1
InChIInChI=1S/C11H11F3O4/c1-17-10(16)7-2-4-8(5-3-7)18-6-9(15)11(12,13)14/h2-5,9,15H,6H2,1H3
InChIKeyGECFCMZPDBGJII-UHFFFAOYSA-N
XLogP1.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
methyl 4-[(2S)-2-(methylamino)propoxy]benzoate
CID 67404569
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate
CID 103920556
1,1,1-trifluoro-3-[4-[1-(methylamino)ethyl]phenoxy]propan-2-ol
CID 63899797
3-[4-[(1S)-1-aminoethyl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900014
methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
CID 103156169
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
3-[4-[1-(ethylamino)ethyl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899798
methyl 4-(amino-fluoro-iodomethoxy)benzoate
CID 140697614
methyl 4-[2-(fluoroamino)ethoxy]benzoate
CID 143872134

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate?
The IUPAC name of methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate (CID 65019211) is methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate.
What is the SMILES notation for methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate?
The canonical SMILES for methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate is COC(=O)c1ccc(OCC(O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate?
The InChIKey is GECFCMZPDBGJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-17-10(16)7-2-4-8(5-3-7)18-6-9(15)11(12,13)14/h2-5,9,15H,6H2,1H3.
What are the key properties of methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate?
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate has a molecular weight of 264.20 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate is sourced from PubChem (CID 65019211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).