2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid

C13H15FO3 — CID 54413653

IUPAC2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid
SMILESCC(C)(C)C(=O)c1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C13H15FO3/c1-13(2,3)12(17)9-5-4-8(7-11(15)16)10(14)6-9/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyVVWJYIIZXAZBKY-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.68
Rot. Bonds3

About 2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid

2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid (PubChem CID 54413653) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid
PubChem CID54413653
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid
SMILESCC(C)(C)C(=O)c1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C13H15FO3/c1-13(2,3)12(17)9-5-4-8(7-11(15)16)10(14)6-9/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyVVWJYIIZXAZBKY-UHFFFAOYSA-N
XLogP2.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one
CID 54486596
2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid
CID 54332575
2-[4-(dimethylcarbamoyl)-2-fluorophenyl]acetic acid
CID 70501184
1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropan-1-one
CID 24724073
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
4-(chloromethyl)-3-fluorobenzoic acid
CID 91883061
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
2,2-dimethyl-1-phenylpropan-1-one;1-(4-fluorophenyl)-2,2-dimethylpropan-1-one
CID 158594816
4-[(2R)-2-aminopropyl]-3-fluorobenzoic acid
CID 90925174
1-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-2,2-dimethylpropan-1-one
CID 159779846
2-[2-fluoro-4-[(2-methoxy-2-methylpropanoyl)amino]phenyl]acetic acid
CID 122109787

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid (CID 54413653) is 2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid is CC(C)(C)C(=O)c1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid?
The InChIKey is VVWJYIIZXAZBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-13(2,3)12(17)9-5-4-8(7-11(15)16)10(14)6-9/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid?
2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid has a molecular weight of 238.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid is sourced from PubChem (CID 54413653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).