3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid

C13H16F2O2 — CID 117357574

IUPAC3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid
SMILESCCc1ccc(F)c(CC(C)(C)C(=O)O)c1F
InChIInChI=1S/C13H16F2O2/c1-4-8-5-6-10(14)9(11(8)15)7-13(2,3)12(16)17/h5-6H,4,7H2,1-3H3,(H,16,17)
InChIKeyYQKHCFUBJSHMIG-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.18
Rot. Bonds4

About 3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid

3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid (PubChem CID 117357574) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid
PubChem CID117357574
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid
SMILESCCc1ccc(F)c(CC(C)(C)C(=O)O)c1F
InChIInChI=1S/C13H16F2O2/c1-4-8-5-6-10(14)9(11(8)15)7-13(2,3)12(16)17/h5-6H,4,7H2,1-3H3,(H,16,17)
InChIKeyYQKHCFUBJSHMIG-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-Phenylbutyric Acid
CID 4775
Benzenepropanoic acid
CID 107
Benzenepentanoic acid
CID 16757
Benzeneacetic acid, 4-(1,1-dimethylethyl)-
CID 118343
3-(4-tert-Butylphenyl)-2-methylpropanoic acid
CID 106694
2-(4-Fluorophenyl)acetic acid
CID 9837
m-Tolylacetic acid
CID 12121
3-(P-Tolyl)Propionic Acid
CID 73927
12-Phenyllauric acid
CID 151922
alpha-Butylbenzeneacetic acid
CID 32601
3-Phenylbutyric acid
CID 20724
2,6-Difluorophenylacetic acid
CID 123585

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid (CID 117357574) is 3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid is CCc1ccc(F)c(CC(C)(C)C(=O)O)c1F.
What is the InChIKey of 3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid?
The InChIKey is YQKHCFUBJSHMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-4-8-5-6-10(14)9(11(8)15)7-13(2,3)12(16)17/h5-6H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid?
3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid has a molecular weight of 242.26 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2,6-difluorophenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117357574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).