2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid

C16H21FN2O4 — CID 122110097

IUPAC2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid
SMILESCC(=O)NCCCCCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C16H21FN2O4/c1-11(20)18-8-4-2-3-5-15(21)19-13-7-6-12(9-16(22)23)14(17)10-13/h6-7,10H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyTUGXVYIJLGIRCJ-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.09
Rot. Bonds9

About 2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid

2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid (PubChem CID 122110097) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid
PubChem CID122110097
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid
SMILESCC(=O)NCCCCCC(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C16H21FN2O4/c1-11(20)18-8-4-2-3-5-15(21)19-13-7-6-12(9-16(22)23)14(17)10-13/h6-7,10H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyTUGXVYIJLGIRCJ-UHFFFAOYSA-N
XLogP2.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
CID 122110137
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
6-amino-N-(3-fluoro-4-methylphenyl)hexanamide
CID 24704997
2-[4-[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]-2-fluorophenyl]acetic acid
CID 122109906
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
6-acetamido-N-[[4-(butanoylamino)phenyl]methyl]hexanamide
CID 87018702
6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 10758804
N-(3,4-difluorophenyl)-N'-hydroxyoctanediamide
CID 58624316
N-(3-fluoro-4-hydroxyphenyl)decanamide
CID 65426538
N-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid (CID 122110097) is 2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid is CC(=O)NCCCCCC(=O)Nc1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid?
The InChIKey is TUGXVYIJLGIRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-11(20)18-8-4-2-3-5-15(21)19-13-7-6-12(9-16(22)23)14(17)10-13/h6-7,10H,2-5,8-9H2,1H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid?
2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid has a molecular weight of 324.35 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-acetamidohexanoylamino)-2-fluorophenyl]acetic acid is sourced from PubChem (CID 122110097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).