(2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid

C21H21F2NO2 — CID 87214110

IUPAC(2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid
SMILESO=C(O)[C@H](CC(F)(F)CC1CC1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21F2NO2/c22-21(23,13-15-11-12-15)14-18(20(25)26)24-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,18H,11-14H2,(H,25,26)/t18-/m0/s1
InChIKeyRWESXJDKQKETQO-SFHVURJKSA-N
MW357.40 g/mol
LogP4.80
Rot. Bonds8

About (2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid

(2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid (PubChem CID 87214110) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is (2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid
PubChem CID87214110
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name(2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid
SMILESO=C(O)[C@H](CC(F)(F)CC1CC1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21F2NO2/c22-21(23,13-15-11-12-15)14-18(20(25)26)24-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,18H,11-14H2,(H,25,26)/t18-/m0/s1
InChIKeyRWESXJDKQKETQO-SFHVURJKSA-N
XLogP4.80
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 139182424
Methyl 3-((diphenylmethylene)amino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
CID 164888057
Methyl 4-((diphenylmethylene)amino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate
CID 164888124
Ethyl 3-cyclobutyl-2-(diphenylmethyleneamino)propanoate
CID 16087189
N-benzylidenephenylalanine
CID 102091968
Methyl 2-cyclopropyl-2-((diphenylmethylene)amino)acetate
CID 162639866
5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 410819
4-[[[3-(Trifluoromethyl)phenyl]methylideneamino]methyl]cyclohexane-1-carboxylic acid
CID 13044053
2-(Benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoic acid
CID 22997499
ethyl 2-(benzhydrylideneamino)-2-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetate
CID 58501776

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid?
The IUPAC name of (2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid (CID 87214110) is (2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid.
What is the SMILES notation for (2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid?
The canonical SMILES for (2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid is O=C(O)[C@H](CC(F)(F)CC1CC1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid?
The InChIKey is RWESXJDKQKETQO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21F2NO2/c22-21(23,13-15-11-12-15)14-18(20(25)26)24-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,18H,11-14H2,(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid?
(2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid has a molecular weight of 357.40 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzhydrylideneamino)-5-cyclopropyl-4,4-difluoropentanoic acid is sourced from PubChem (CID 87214110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).