2-(2,4-difluorophenyl)-2-ethylbutanoic acid

C12H14F2O2 — CID 64560988

IUPAC2-(2,4-difluorophenyl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C12H14F2O2/c1-3-12(4-2,11(15)16)9-6-5-8(13)7-10(9)14/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyNBTJAQXHMYGMLF-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.11
Rot. Bonds4

About 2-(2,4-difluorophenyl)-2-ethylbutanoic acid

2-(2,4-difluorophenyl)-2-ethylbutanoic acid (PubChem CID 64560988) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-2-ethylbutanoic acid
PubChem CID64560988
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-(2,4-difluorophenyl)-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C12H14F2O2/c1-3-12(4-2,11(15)16)9-6-5-8(13)7-10(9)14/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyNBTJAQXHMYGMLF-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,4-difluorophenyl)-2-methylpentanedioic acid
CID 117050132
1-(2,4-difluorophenyl)-1-phenylpropan-1-ol
CID 62800875
2-(2-chloro-4-fluorophenyl)-2-propylpentanoic acid
CID 63541856
2-(2,4-difluorophenyl)-2-methylbutanenitrile
CID 117047762
2-(4-amino-2-fluorophenyl)-2-methylbutanoic acid
CID 117047700
[2-(2,4-difluorophenyl)-2-hydroxy-3-propanoyloxypropyl] propanoate
CID 15463463
CID 90172514
CID 90172514
2,4-difluoro-1-(2-methylhexan-2-yl)benzene
CID 166973409
[1-butanoyloxy-2-(2,4-difluorophenyl)-2-hydroxypropyl] butanoate
CID 90805539
2-(cyclopropylmethylamino)-2-(2,4-difluorophenyl)propanoic acid
CID 61001335
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 79793272

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-2-ethylbutanoic acid?
The IUPAC name of 2-(2,4-difluorophenyl)-2-ethylbutanoic acid (CID 64560988) is 2-(2,4-difluorophenyl)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(2,4-difluorophenyl)-2-ethylbutanoic acid?
The canonical SMILES for 2-(2,4-difluorophenyl)-2-ethylbutanoic acid is CCC(CC)(C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-2-ethylbutanoic acid?
The InChIKey is NBTJAQXHMYGMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-3-12(4-2,11(15)16)9-6-5-8(13)7-10(9)14/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,4-difluorophenyl)-2-ethylbutanoic acid?
2-(2,4-difluorophenyl)-2-ethylbutanoic acid has a molecular weight of 228.24 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-2-ethylbutanoic acid is sourced from PubChem (CID 64560988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).