2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid

C21H24FNO2 — CID 118879519

IUPAC2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid
SMILESCCC(CC(C)(C)F)(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C21H24FNO2/c1-4-21(19(24)25,15-20(2,3)22)23-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,4,15H2,1-3H3,(H,24,25)
InChIKeyZDHSABXLFWWQJV-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.90
Rot. Bonds7

About 2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid

2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid (PubChem CID 118879519) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid
PubChem CID118879519
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid
SMILESCCC(CC(C)(C)F)(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C21H24FNO2/c1-4-21(19(24)25,15-20(2,3)22)23-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,4,15H2,1-3H3,(H,24,25)
InChIKeyZDHSABXLFWWQJV-UHFFFAOYSA-N
XLogP4.90
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid (CID 118879519) is 2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid is CCC(CC(C)(C)F)(N=C(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid?
The InChIKey is ZDHSABXLFWWQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-4-21(19(24)25,15-20(2,3)22)23-18(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,4,15H2,1-3H3,(H,24,25).
What are the key properties of 2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid?
2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid has a molecular weight of 341.43 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-2-ethyl-4-fluoro-4-methylpentanoic acid is sourced from PubChem (CID 118879519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).