2-[4-(butanoylamino)-2-fluorophenyl]acetic acid

C12H14FNO3 — CID 122110137

IUPAC2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
SMILESCCCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C12H14FNO3/c1-2-3-11(15)14-9-5-4-8(6-12(16)17)10(13)7-9/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyCYHZTTKOWYBQER-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.19
Rot. Bonds5

About 2-[4-(butanoylamino)-2-fluorophenyl]acetic acid

2-[4-(butanoylamino)-2-fluorophenyl]acetic acid (PubChem CID 122110137) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[4-(butanoylamino)-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
PubChem CID122110137
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
SMILESCCCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C12H14FNO3/c1-2-3-11(15)14-9-5-4-8(6-12(16)17)10(13)7-9/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyCYHZTTKOWYBQER-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(3-butylsulfanylpropanoylamino)-2-fluorophenyl]acetic acid
CID 122109840
2-[2-fluoro-4-(3-propan-2-yloxypropanoylamino)phenyl]acetic acid
CID 122110010
2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid
CID 122110095
2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid
CID 122110097
2-[2-fluoro-4-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]phenyl]acetic acid
CID 122110129
2-[4-[(1-ethylcyclopropanecarbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109613
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid
CID 122109906
2-[2-fluoro-4-[(2-methoxy-2-methylpropanoyl)amino]phenyl]acetic acid
CID 122109787
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186
2-[2-fluoro-4-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]phenyl]acetic acid
CID 122110181

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butanoylamino)-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(butanoylamino)-2-fluorophenyl]acetic acid (CID 122110137) is 2-[4-(butanoylamino)-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(butanoylamino)-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(butanoylamino)-2-fluorophenyl]acetic acid is CCCC(=O)Nc1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-(butanoylamino)-2-fluorophenyl]acetic acid?
The InChIKey is CYHZTTKOWYBQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-2-3-11(15)14-9-5-4-8(6-12(16)17)10(13)7-9/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(butanoylamino)-2-fluorophenyl]acetic acid?
2-[4-(butanoylamino)-2-fluorophenyl]acetic acid has a molecular weight of 239.25 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butanoylamino)-2-fluorophenyl]acetic acid is sourced from PubChem (CID 122110137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).