2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid

C13H16F2O2 — CID 82919875

IUPAC2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H16F2O2/c1-3-13(4-2,12(16)17)8-9-5-6-10(14)11(15)7-9/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyMDCVMTDWNUQVPT-UHFFFAOYSA-N
MW242.27 g/mol
LogP3.40
Rot. Bonds5

About 2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid

2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid (PubChem CID 82919875) has the molecular formula C13H16F2O2 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
PubChem CID82919875
Molecular FormulaC13H16F2O2
Molecular Weight242.27 g/mol
Exact Mass242.11
IUPAC Name2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C13H16F2O2/c1-3-13(4-2,12(16)17)8-9-5-6-10(14)11(15)7-9/h5-7H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyMDCVMTDWNUQVPT-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899920
2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid
CID 82925210
2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
CID 62738535
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid
CID 67215910
2-ethyl-2-[(4-iodophenyl)methyl]butanoic acid
CID 65479075
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
2-[(3,4-difluorophenyl)methyl]-2-ethylbutan-1-amine
CID 82929509
4-(3,4-difluorophenyl)-2,2-difluorobutanoic acid
CID 116839749
2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 65061427
2-benzyl-1-(3,4-difluorophenyl)butan-2-amine
CID 82920189
3-(3,4-difluorophenyl)-2-hydroxy-2-methylpropanal
CID 82919795

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid (CID 82919875) is 2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid?
The InChIKey is MDCVMTDWNUQVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-3-13(4-2,12(16)17)8-9-5-6-10(14)11(15)7-9/h5-7H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid?
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid has a molecular weight of 242.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 82919875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).