3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid

C12H12F2O5 — CID 134656647

IUPAC3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(O)C(=O)O)c(C(F)F)c1
InChIInChI=1S/C12H12F2O5/c13-11(14)8-5-6(2-4-9(15)16)1-3-7(8)10(17)12(18)19/h1,3,5,10-11,17H,2,4H2,(H,15,16)(H,18,19)
InChIKeyYEZHKEWFRLKKEX-UHFFFAOYSA-N
MW274.22 g/mol
LogP1.76
Rot. Bonds6

About 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid

3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid (PubChem CID 134656647) has the molecular formula C12H12F2O5 and a molecular weight of 274.22 g/mol. Its IUPAC name is 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid
PubChem CID134656647
Molecular FormulaC12H12F2O5
Molecular Weight274.22 g/mol
Exact Mass274.07
IUPAC Name3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(O)C(=O)O)c(C(F)F)c1
InChIInChI=1S/C12H12F2O5/c13-11(14)8-5-6(2-4-9(15)16)1-3-7(8)10(17)12(18)19/h1,3,5,10-11,17H,2,4H2,(H,15,16)(H,18,19)
InChIKeyYEZHKEWFRLKKEX-UHFFFAOYSA-N
XLogP1.76
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid
CID 134656553
3-[2-[carboxy(hydroxy)methyl]-4-hydroxyphenyl]propanoic acid
CID 118813803
3-[2-[carboxy(hydroxy)methyl]-4-fluorophenyl]propanoic acid
CID 118841930
3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid
CID 66513089
2-[4-(difluoromethyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 117310466
2-[2-(difluoromethyl)-5-(3-ethoxy-3-oxopropyl)phenyl]acetic acid
CID 118843149
3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid
CID 167258997
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656672
3-[2-[carboxy(hydroxy)methyl]-5-methoxyphenyl]propanoic acid
CID 118813661
2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656570
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118808378

Frequently Asked Questions

What is the IUPAC name of 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid (CID 134656647) is 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(C(O)C(=O)O)c(C(F)F)c1.
What is the InChIKey of 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid?
The InChIKey is YEZHKEWFRLKKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O5/c13-11(14)8-5-6(2-4-9(15)16)1-3-7(8)10(17)12(18)19/h1,3,5,10-11,17H,2,4H2,(H,15,16)(H,18,19).
What are the key properties of 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid?
3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid has a molecular weight of 274.22 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 134656647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).