methyl 3-fluoro-4-(2-hydroxypropyl)benzoate

C11H13FO3 — CID 117302793

IUPACmethyl 3-fluoro-4-(2-hydroxypropyl)benzoate
SMILESCOC(=O)c1ccc(CC(C)O)c(F)c1
InChIInChI=1S/C11H13FO3/c1-7(13)5-8-3-4-9(6-10(8)12)11(14)15-2/h3-4,6-7,13H,5H2,1-2H3
InChIKeyYYFKWKMNAQSIKQ-UHFFFAOYSA-N
MW212.22 g/mol
LogP1.54
Rot. Bonds3

About methyl 3-fluoro-4-(2-hydroxypropyl)benzoate

methyl 3-fluoro-4-(2-hydroxypropyl)benzoate (PubChem CID 117302793) has the molecular formula C11H13FO3 and a molecular weight of 212.22 g/mol. Its IUPAC name is methyl 3-fluoro-4-(2-hydroxypropyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(2-hydroxypropyl)benzoate
PubChem CID117302793
Molecular FormulaC11H13FO3
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Namemethyl 3-fluoro-4-(2-hydroxypropyl)benzoate
SMILESCOC(=O)c1ccc(CC(C)O)c(F)c1
InChIInChI=1S/C11H13FO3/c1-7(13)5-8-3-4-9(6-10(8)12)11(14)15-2/h3-4,6-7,13H,5H2,1-2H3
InChIKeyYYFKWKMNAQSIKQ-UHFFFAOYSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-4-(2-methylpropyl)benzoate
CID 143575429
methyl 3-fluoro-4-(3,3,3-trifluoropropyl)benzoate
CID 162444881
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379
methyl 3-fluoro-4-[(3-fluorophenyl)methyl]benzoate
CID 67973755
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
2-(2-fluoro-4-methoxycarbonylphenyl)propanoic acid
CID 117324862
ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate
CID 162716369
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
methyl 3-fluoro-4-(piperidin-4-ylmethyl)benzoate
CID 117381410
4-[(2R)-2-aminopropyl]-3-fluorobenzoic acid
CID 90925174
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid
CID 170824508

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(2-hydroxypropyl)benzoate?
The IUPAC name of methyl 3-fluoro-4-(2-hydroxypropyl)benzoate (CID 117302793) is methyl 3-fluoro-4-(2-hydroxypropyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-4-(2-hydroxypropyl)benzoate?
The canonical SMILES for methyl 3-fluoro-4-(2-hydroxypropyl)benzoate is COC(=O)c1ccc(CC(C)O)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-(2-hydroxypropyl)benzoate?
The InChIKey is YYFKWKMNAQSIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3/c1-7(13)5-8-3-4-9(6-10(8)12)11(14)15-2/h3-4,6-7,13H,5H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-(2-hydroxypropyl)benzoate?
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate has a molecular weight of 212.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(2-hydroxypropyl)benzoate is sourced from PubChem (CID 117302793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).