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

C12H12F2O3 — CID 118846843

IUPAC2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid
SMILESO=CCCc1cc(C(F)F)ccc1CC(=O)O
InChIInChI=1S/C12H12F2O3/c13-12(14)10-4-3-9(7-11(16)17)8(6-10)2-1-5-15/h3-6,12H,1-2,7H2,(H,16,17)
InChIKeyPUKZJMVPYNEWNK-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.38
Rot. Bonds6

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

2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid (PubChem CID 118846843) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid
PubChem CID118846843
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid
SMILESO=CCCc1cc(C(F)F)ccc1CC(=O)O
InChIInChI=1S/C12H12F2O3/c13-12(14)10-4-3-9(7-11(16)17)8(6-10)2-1-5-15/h3-6,12H,1-2,7H2,(H,16,17)
InChIKeyPUKZJMVPYNEWNK-UHFFFAOYSA-N
XLogP2.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656672
3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
CID 118808140
2-[3-(difluoromethyl)-4-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656671
2-[4-(difluoromethyl)phenyl]acetic acid
CID 55268127
2-hydroxy-2-[3-hydroxy-4-(3-oxopropyl)phenyl]acetic acid
CID 134657277
2-[2-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
3-[3,5-bis(difluoromethyl)phenyl]propanal
CID 166641239
2-amino-3-[5-(difluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 84694277
1-bromo-3-[2-(chloromethyl)-4-(difluoromethyl)phenyl]propan-2-one
CID 131584651
3-[2-(difluoromethoxy)-4-hydroxyphenyl]propanal
CID 134621127
3-[3-(difluoromethyl)-2-hydroxyphenyl]propanal
CID 134621601
(E)-3-[4-(difluoromethyl)-3-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 118828896

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid (CID 118846843) is 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid is O=CCCc1cc(C(F)F)ccc1CC(=O)O.
What is the InChIKey of 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid?
The InChIKey is PUKZJMVPYNEWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c13-12(14)10-4-3-9(7-11(16)17)8(6-10)2-1-5-15/h3-6,12H,1-2,7H2,(H,16,17).
What are the key properties of 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid?
2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid has a molecular weight of 242.22 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-2-(3-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 118846843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).