3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid

C17H14F4O4 — CID 22261415

IUPAC3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
SMILESO=C(O)C(Cc1cccc(OC(F)(F)F)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H14F4O4/c18-12-6-4-11(5-7-12)15(22)14(16(23)24)9-10-2-1-3-13(8-10)25-17(19,20)21/h1-8,14-15,22H,9H2,(H,23,24)
InChIKeyPDAXKWDOVWVRKZ-UHFFFAOYSA-N
MW358.29 g/mol
LogP3.70
Rot. Bonds6

About 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid

3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid (PubChem CID 22261415) has the molecular formula C17H14F4O4 and a molecular weight of 358.29 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
PubChem CID22261415
Molecular FormulaC17H14F4O4
Molecular Weight358.29 g/mol
Exact Mass358.08
IUPAC Name3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid
SMILESO=C(O)C(Cc1cccc(OC(F)(F)F)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H14F4O4/c18-12-6-4-11(5-7-12)15(22)14(16(23)24)9-10-2-1-3-13(8-10)25-17(19,20)21/h1-8,14-15,22H,9H2,(H,23,24)
InChIKeyPDAXKWDOVWVRKZ-UHFFFAOYSA-N
XLogP3.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxypropanoic acid
CID 22261853
3-(4-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]propanoic acid
CID 22261867
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoate
CID 22261948
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212
methyl 4-[1-hydroxy-3-oxo-3-phenylmethoxy-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propyl]benzoate
CID 86593292
(4-fluorophenyl)-[3-(trifluoromethoxy)phenyl]methanol
CID 62917572
2-(2,1,3-benzothiadiazol-5-yl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 151983054
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 176511229
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
methyl 2-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 131841403

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid (CID 22261415) is 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid is O=C(O)C(Cc1cccc(OC(F)(F)F)c1)C(O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid?
The InChIKey is PDAXKWDOVWVRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4O4/c18-12-6-4-11(5-7-12)15(22)14(16(23)24)9-10-2-1-3-13(8-10)25-17(19,20)21/h1-8,14-15,22H,9H2,(H,23,24).
What are the key properties of 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid?
3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid has a molecular weight of 358.29 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-hydroxy-2-[[3-(trifluoromethoxy)phenyl]methyl]propanoic acid is sourced from PubChem (CID 22261415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).