(5-fluoro-2-methylphenyl)-octadecylboranuide

C25H45BF- — CID 137328443

IUPAC(5-fluoro-2-methylphenyl)-octadecylboranuide
SMILESCCCCCCCCCCCCCCCCCC[BH2-]c1cc(F)ccc1C
InChIInChI=1S/C25H45BF/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-25-22-24(27)20-19-23(25)2/h19-20,22H,3-18,21,26H2,1-2H3/q-1
InChIKeySTRDHDAWGVLOJR-UHFFFAOYSA-N
MW375.45 g/mol
LogP7.61
Rot. Bonds18

About (5-fluoro-2-methylphenyl)-octadecylboranuide

(5-fluoro-2-methylphenyl)-octadecylboranuide (PubChem CID 137328443) has the molecular formula C25H45BF- and a molecular weight of 375.45 g/mol. Its IUPAC name is (5-fluoro-2-methylphenyl)-octadecylboranuide.

Molecular Properties

Compound Name(5-fluoro-2-methylphenyl)-octadecylboranuide
PubChem CID137328443
Molecular FormulaC25H45BF-
Molecular Weight375.45 g/mol
Exact Mass375.36
IUPAC Name(5-fluoro-2-methylphenyl)-octadecylboranuide
SMILESCCCCCCCCCCCCCCCCCC[BH2-]c1cc(F)ccc1C
InChIInChI=1S/C25H45BF/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-25-22-24(27)20-19-23(25)2/h19-20,22H,3-18,21,26H2,1-2H3/q-1
InChIKeySTRDHDAWGVLOJR-UHFFFAOYSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylphenyl)-octadecylboranuide?
The IUPAC name of (5-fluoro-2-methylphenyl)-octadecylboranuide (CID 137328443) is (5-fluoro-2-methylphenyl)-octadecylboranuide.
What is the SMILES notation for (5-fluoro-2-methylphenyl)-octadecylboranuide?
The canonical SMILES for (5-fluoro-2-methylphenyl)-octadecylboranuide is CCCCCCCCCCCCCCCCCC[BH2-]c1cc(F)ccc1C.
What is the InChIKey of (5-fluoro-2-methylphenyl)-octadecylboranuide?
The InChIKey is STRDHDAWGVLOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45BF/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-25-22-24(27)20-19-23(25)2/h19-20,22H,3-18,21,26H2,1-2H3/q-1.
What are the key properties of (5-fluoro-2-methylphenyl)-octadecylboranuide?
(5-fluoro-2-methylphenyl)-octadecylboranuide has a molecular weight of 375.45 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylphenyl)-octadecylboranuide is sourced from PubChem (CID 137328443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).