2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid

C12H9F5O5 — CID 167031714

IUPAC2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid
SMILESO=C(OCC(F)(F)F)c1ccccc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C12H9F5O5/c13-11(14,15)5-22-9(19)7-4-2-1-3-6(7)8(18)12(16,17)10(20)21/h1-4,8,18H,5H2,(H,20,21)
InChIKeyINPIHPHKRTZWJY-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.16
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid

2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid (PubChem CID 167031714) has the molecular formula C12H9F5O5 and a molecular weight of 328.19 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid
PubChem CID167031714
Molecular FormulaC12H9F5O5
Molecular Weight328.19 g/mol
Exact Mass328.04
IUPAC Name2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid
SMILESO=C(OCC(F)(F)F)c1ccccc1C(O)C(F)(F)C(=O)O
InChIInChI=1S/C12H9F5O5/c13-11(14,15)5-22-9(19)7-4-2-1-3-6(7)8(18)12(16,17)10(20)21/h1-4,8,18H,5H2,(H,20,21)
InChIKeyINPIHPHKRTZWJY-UHFFFAOYSA-N
XLogP2.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-difluorophenyl)-2,2-difluoro-3-hydroxypropanoic acid
CID 63667269
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
2,2,2-trichloroethyl 2-(trifluoromethyl)benzoate
CID 91726282
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium
CID 177131618
3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
CID 11709619
2,2,2-trifluoroethyl 2-[2,6-di(propan-2-yl)phenyl]-1,3-dioxoisoindole-4-carboxylate
CID 70492594
2,2,2-trifluoroethyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 60616964
2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750
2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61169225
2,2,2-trifluoroethyl 2,4-difluorobenzoate
CID 22149746

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid (CID 167031714) is 2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid is O=C(OCC(F)(F)F)c1ccccc1C(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid?
The InChIKey is INPIHPHKRTZWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O5/c13-11(14,15)5-22-9(19)7-4-2-1-3-6(7)8(18)12(16,17)10(20)21/h1-4,8,18H,5H2,(H,20,21).
What are the key properties of 2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid?
2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid has a molecular weight of 328.19 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]propanoic acid is sourced from PubChem (CID 167031714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).