2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid

C14H16F2O4 — CID 114935310

IUPAC2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C14H16F2O4/c1-3-14(12(17)18,13(19)20-4-2)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyVSOLOPCLXQDEEY-UHFFFAOYSA-N
MW286.27 g/mol
LogP2.55
Rot. Bonds6

About 2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid

2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid (PubChem CID 114935310) has the molecular formula C14H16F2O4 and a molecular weight of 286.27 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
PubChem CID114935310
Molecular FormulaC14H16F2O4
Molecular Weight286.27 g/mol
Exact Mass286.10
IUPAC Name2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C14H16F2O4/c1-3-14(12(17)18,13(19)20-4-2)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyVSOLOPCLXQDEEY-UHFFFAOYSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974448
2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974393
2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid
CID 103974375
2-ethoxycarbonyl-2-[(3-hydroxyphenyl)methyl]butanoic acid
CID 113360470
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-[(2-chloro-4-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974509
diethyl 2-ethyl-2-[(3-methylphenyl)methyl]propanedioate
CID 103972968
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
2-[(5-bromo-2-pyridinyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 104814227
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
The IUPAC name of 2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid (CID 114935310) is 2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
The canonical SMILES for 2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid is CCOC(=O)C(CC)(Cc1c(F)cccc1F)C(=O)O.
What is the InChIKey of 2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
The InChIKey is VSOLOPCLXQDEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O4/c1-3-14(12(17)18,13(19)20-4-2)8-9-10(15)6-5-7-11(9)16/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid?
2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid has a molecular weight of 286.27 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 114935310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).