2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid

C23H25F2NO2 — CID 87213907

IUPAC2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid
SMILESCCC(C1CC1)C(F)(F)CC(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C23H25F2NO2/c1-2-19(16-13-14-16)23(24,25)15-20(22(27)28)26-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-20H,2,13-15H2,1H3,(H,27,28)
InChIKeyJZTFNZMHQDFFQE-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.44
Rot. Bonds9

About 2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid

2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid (PubChem CID 87213907) has the molecular formula C23H25F2NO2 and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid
PubChem CID87213907
Molecular FormulaC23H25F2NO2
Molecular Weight385.45 g/mol
Exact Mass385.19
IUPAC Name2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid
SMILESCCC(C1CC1)C(F)(F)CC(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C23H25F2NO2/c1-2-19(16-13-14-16)23(24,25)15-20(22(27)28)26-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-20H,2,13-15H2,1H3,(H,27,28)
InChIKeyJZTFNZMHQDFFQE-UHFFFAOYSA-N
XLogP5.44
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid (CID 87213907) is 2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid is CCC(C1CC1)C(F)(F)CC(N=C(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid?
The InChIKey is JZTFNZMHQDFFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO2/c1-2-19(16-13-14-16)23(24,25)15-20(22(27)28)26-21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,19-20H,2,13-15H2,1H3,(H,27,28).
What are the key properties of 2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid?
2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid has a molecular weight of 385.45 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoroheptanoic acid is sourced from PubChem (CID 87213907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).