7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid

C18H32F3NO4 — CID 88833102

IUPAC7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid
SMILESCCCCCC(O)CCCC(F)(F)C(=O)N(F)CCCCCCC(=O)O
InChIInChI=1S/C18H32F3NO4/c1-2-3-6-10-15(23)11-9-13-18(19,20)17(26)22(21)14-8-5-4-7-12-16(24)25/h15,23H,2-14H2,1H3,(H,24,25)
InChIKeyLNIVCSUPIVVIHN-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.48
Rot. Bonds16

About 7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid

7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid (PubChem CID 88833102) has the molecular formula C18H32F3NO4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid.

Molecular Properties

Compound Name7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid
PubChem CID88833102
Molecular FormulaC18H32F3NO4
Molecular Weight383.45 g/mol
Exact Mass383.23
IUPAC Name7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid
SMILESCCCCCC(O)CCCC(F)(F)C(=O)N(F)CCCCCCC(=O)O
InChIInChI=1S/C18H32F3NO4/c1-2-3-6-10-15(23)11-9-13-18(19,20)17(26)22(21)14-8-5-4-7-12-16(24)25/h15,23H,2-14H2,1H3,(H,24,25)
InChIKeyLNIVCSUPIVVIHN-UHFFFAOYSA-N
XLogP4.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid?
The IUPAC name of 7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid (CID 88833102) is 7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid.
What is the SMILES notation for 7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid?
The canonical SMILES for 7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid is CCCCCC(O)CCCC(F)(F)C(=O)N(F)CCCCCCC(=O)O.
What is the InChIKey of 7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid?
The InChIKey is LNIVCSUPIVVIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3NO4/c1-2-3-6-10-15(23)11-9-13-18(19,20)17(26)22(21)14-8-5-4-7-12-16(24)25/h15,23H,2-14H2,1H3,(H,24,25).
What are the key properties of 7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid?
7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid has a molecular weight of 383.45 g/mol, XLogP of 4.48, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,2-difluoro-6-hydroxyundecanoyl)-fluoroamino]heptanoic acid is sourced from PubChem (CID 88833102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).