2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

C12H12F2O4 — CID 134656672

IUPAC2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=CCCc1cc(C(F)F)ccc1C(O)C(=O)O
InChIInChI=1S/C12H12F2O4/c13-11(14)8-3-4-9(10(16)12(17)18)7(6-8)2-1-5-15/h3-6,10-11,16H,1-2H2,(H,17,18)
InChIKeyCHQCAFSKYDVPTQ-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.87
Rot. Bonds6

About 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656672) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656672
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESO=CCCc1cc(C(F)F)ccc1C(O)C(=O)O
InChIInChI=1S/C12H12F2O4/c13-11(14)8-3-4-9(10(16)12(17)18)7(6-8)2-1-5-15/h3-6,10-11,16H,1-2H2,(H,17,18)
InChIKeyCHQCAFSKYDVPTQ-UHFFFAOYSA-N
XLogP1.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118808378
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid
CID 118846843
2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656671
2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656721
2-hydroxy-2-[4-methylsulfanyl-2-(3-oxopropyl)phenyl]acetic acid
CID 118851199
2-hydroxy-2-[2-(3-oxopropyl)phenyl]acetic acid
CID 118852502
2-[4-(difluoromethyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 117310466
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 135740762
2-[2-(chloromethyl)-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118809984
2-[2-chloro-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 119000816
2-hydroxy-2-[5-(3-oxopropyl)-2-sulfanylphenyl]acetic acid
CID 134657511

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134656672) is 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is O=CCCc1cc(C(F)F)ccc1C(O)C(=O)O.
What is the InChIKey of 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is CHQCAFSKYDVPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c13-11(14)8-3-4-9(10(16)12(17)18)7(6-8)2-1-5-15/h3-6,10-11,16H,1-2H2,(H,17,18).
What are the key properties of 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 258.22 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).