2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid

C20H20F3NO2 — CID 129057255

IUPAC2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid
SMILESO=C(O)C(CCCCC(F)(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20F3NO2/c21-20(22,23)14-8-7-13-17(19(25)26)24-18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2,(H,25,26)
InChIKeyVESWKKHOKSZWJB-UHFFFAOYSA-N
MW363.38 g/mol
LogP5.10
Rot. Bonds8

About 2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid

2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid (PubChem CID 129057255) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid
PubChem CID129057255
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid
SMILESO=C(O)C(CCCCC(F)(F)F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20F3NO2/c21-20(22,23)14-8-7-13-17(19(25)26)24-18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2,(H,25,26)
InChIKeyVESWKKHOKSZWJB-UHFFFAOYSA-N
XLogP5.10
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid (CID 129057255) is 2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid is O=C(O)C(CCCCC(F)(F)F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid?
The InChIKey is VESWKKHOKSZWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2/c21-20(22,23)14-8-7-13-17(19(25)26)24-18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2,(H,25,26).
What are the key properties of 2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid?
2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid has a molecular weight of 363.38 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-7,7,7-trifluoroheptanoic acid is sourced from PubChem (CID 129057255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).