2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid

C22H16F3NO2 — CID 87753024

IUPAC2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(F)c(F)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16F3NO2/c23-17-11-14(12-18(24)20(17)25)13-19(22(27)28)26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,19H,13H2,(H,27,28)
InChIKeyQWXACJVWBGYRSM-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.64
Rot. Bonds6

About 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid

2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 87753024) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid
PubChem CID87753024
Molecular FormulaC22H16F3NO2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Name2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cc(F)c(F)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H16F3NO2/c23-17-11-14(12-18(24)20(17)25)13-19(22(27)28)26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,19H,13H2,(H,27,28)
InChIKeyQWXACJVWBGYRSM-UHFFFAOYSA-N
XLogP4.64
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2H-azirine-2-carboxylic acid
CID 168273643
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
N-Benzhydrylidene-4-(trifluoromethyl)-L-phenylalanine tert-butyl ester
CID 10950488
Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
methyl N-benzhydrylidenephenylglycinate
CID 11151629
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
Methyl (s)-2-[(2-fluoro-2,2-diphenylethylidene)-amino]-3-phenylpropanoate
CID 129750126
tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate
CID 134833439
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(3-fluorophenyl)-3-(prop-2-enylideneamino)propanoate
CID 134938870
methyl (2S,3R)-2-(benzhydrylideneamino)-3-(2-fluorophenyl)-3-(prop-2-enylideneamino)propanoate
CID 134938871
tert-butyl (2R)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 164677790

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid (CID 87753024) is 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid is O=C(O)C(Cc1cc(F)c(F)c(F)c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid?
The InChIKey is QWXACJVWBGYRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2/c23-17-11-14(12-18(24)20(17)25)13-19(22(27)28)26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,19H,13H2,(H,27,28).
What are the key properties of 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid?
2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 383.37 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 87753024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).