2-fluoroacetic acid;iodobenzene;octadecanoic acid

C26H44FIO4 — CID 159130356

IUPAC2-fluoroacetic acid;iodobenzene;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Ic1ccccc1.O=C(O)CF
InChIInChI=1S/C18H36O2.C6H5I.C2H3FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-6-4-2-1-3-5-6;3-1-2(4)5/h2-17H2,1H3,(H,19,20);1-5H;1H2,(H,4,5)
InChIKeyKGUSJESRXWLYBL-UHFFFAOYSA-N
MW566.54 g/mol
LogP8.66
Rot. Bonds17

About 2-fluoroacetic acid;iodobenzene;octadecanoic acid

2-fluoroacetic acid;iodobenzene;octadecanoic acid (PubChem CID 159130356) has the molecular formula C26H44FIO4 and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-fluoroacetic acid;iodobenzene;octadecanoic acid.

Molecular Properties

Compound Name2-fluoroacetic acid;iodobenzene;octadecanoic acid
PubChem CID159130356
Molecular FormulaC26H44FIO4
Molecular Weight566.54 g/mol
Exact Mass566.23
IUPAC Name2-fluoroacetic acid;iodobenzene;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Ic1ccccc1.O=C(O)CF
InChIInChI=1S/C18H36O2.C6H5I.C2H3FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-6-4-2-1-3-5-6;3-1-2(4)5/h2-17H2,1H3,(H,19,20);1-5H;1H2,(H,4,5)
InChIKeyKGUSJESRXWLYBL-UHFFFAOYSA-N
XLogP8.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoroacetic acid;iodobenzene;octadecanoic 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

cobalt;octanoic acid;1,2-xylene
CID 175075701
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
CID 87085916
CID 87085916
CID 87086172
CID 87086172
CID 131879320
CID 131879320
CID 87384567
CID 87384567
phenoxybenzene;tetradecanoic acid
CID 175422794
bis(decanoic acid);triphenylbismuthane
CID 157172674
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
calcium;hydride;octadecanoic acid;phenol
CID 173411979
2-fluoroacetic acid;nonylbenzene
CID 162096715

Frequently Asked Questions

What is the IUPAC name of 2-fluoroacetic acid;iodobenzene;octadecanoic acid?
The IUPAC name of 2-fluoroacetic acid;iodobenzene;octadecanoic acid (CID 159130356) is 2-fluoroacetic acid;iodobenzene;octadecanoic acid.
What is the SMILES notation for 2-fluoroacetic acid;iodobenzene;octadecanoic acid?
The canonical SMILES for 2-fluoroacetic acid;iodobenzene;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.Ic1ccccc1.O=C(O)CF.
What is the InChIKey of 2-fluoroacetic acid;iodobenzene;octadecanoic acid?
The InChIKey is KGUSJESRXWLYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C6H5I.C2H3FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-6-4-2-1-3-5-6;3-1-2(4)5/h2-17H2,1H3,(H,19,20);1-5H;1H2,(H,4,5).
What are the key properties of 2-fluoroacetic acid;iodobenzene;octadecanoic acid?
2-fluoroacetic acid;iodobenzene;octadecanoic acid has a molecular weight of 566.54 g/mol, XLogP of 8.66, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroacetic acid;iodobenzene;octadecanoic acid is sourced from PubChem (CID 159130356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).