3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate

C17H13F4O3- — CID 22261948

IUPAC3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
SMILESO=C([O-])C(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H14F4O3/c18-13-6-4-11(5-7-13)15(22)14(16(23)24)9-10-2-1-3-12(8-10)17(19,20)21/h1-8,14-15,22H,9H2,(H,23,24)/p-1
InChIKeyHQTZDDMHEMRURQ-UHFFFAOYSA-M
MW341.28 g/mol
LogP2.49
Rot. Bonds5

About 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate

3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate (PubChem CID 22261948) has the molecular formula C17H13F4O3- and a molecular weight of 341.28 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
PubChem CID22261948
Molecular FormulaC17H13F4O3-
Molecular Weight341.28 g/mol
Exact Mass341.08
IUPAC Name3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
SMILESO=C([O-])C(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H14F4O3/c18-13-6-4-11(5-7-13)15(22)14(16(23)24)9-10-2-1-3-12(8-10)17(19,20)21/h1-8,14-15,22H,9H2,(H,23,24)/p-1
InChIKeyHQTZDDMHEMRURQ-UHFFFAOYSA-M
XLogP2.49
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
CID 22261415
3-(4-fluorophenyl)-3-hydroxy-2-[[5-(trifluoromethyl)furan-2-yl]methyl]propanoate
CID 22261401
3-(4-fluorophenyl)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxypropanoic acid
CID 22261853
2-amino-3-[3-(1,1-difluoroethyl)phenyl]-1-(4-fluorophenyl)propan-1-ol
CID 22261599
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
(2R)-1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 58689696
1-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]ethanol
CID 134033677
ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 22261474
(1S)-1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 121456490
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
1-(4-fluoro-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 65150144

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate (CID 22261948) is 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate is O=C([O-])C(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate?
The InChIKey is HQTZDDMHEMRURQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14F4O3/c18-13-6-4-11(5-7-13)15(22)14(16(23)24)9-10-2-1-3-12(8-10)17(19,20)21/h1-8,14-15,22H,9H2,(H,23,24)/p-1.
What are the key properties of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate?
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate has a molecular weight of 341.28 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate is sourced from PubChem (CID 22261948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).