benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium

C23H19F3NO2+ — CID 134971571

IUPACbenzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium
SMILESCO[C@](C(=O)/[N+](=C/c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H19F3NO2/c1-29-22(23(24,25)26,19-13-7-3-8-14-19)21(28)27(20-15-9-4-10-16-20)17-18-11-5-2-6-12-18/h2-17H,1H3/q+1/b27-17+/t22-/m0/s1
InChIKeyUEHFHYZLOJTJQJ-XDQFAZSOSA-N
MW398.40 g/mol
LogP5.08
Rot. Bonds5

About benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium

benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium (PubChem CID 134971571) has the molecular formula C23H19F3NO2+ and a molecular weight of 398.40 g/mol. Its IUPAC name is benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium.

Molecular Properties

Compound Namebenzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium
PubChem CID134971571
Molecular FormulaC23H19F3NO2+
Molecular Weight398.40 g/mol
Exact Mass398.14
IUPAC Namebenzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium
SMILESCO[C@](C(=O)/[N+](=C/c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H19F3NO2/c1-29-22(23(24,25)26,19-13-7-3-8-14-19)21(28)27(20-15-9-4-10-16-20)17-18-11-5-2-6-12-18/h2-17H,1H3/q+1/b27-17+/t22-/m0/s1
InChIKeyUEHFHYZLOJTJQJ-XDQFAZSOSA-N
XLogP5.08
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-N-[5-(2-fluoro-phenyl)-1-methyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-ylmethyl]-2-methoxy-2-phenyl-propionamide
CID 19766230
2,2-Dimethyl-4,6,6-triphenylmorpholine-3,5-dione
CID 12282991
3,3,3-trifluoro-N-(4-fluorophenyl)-2-methoxy-N-methyl-2-phenylpropanamide
CID 129834118
3,3,3-trifluoro-2-methoxy-N-methyl-N,2-diphenylpropanamide
CID 129834119
3,3,3-trifluoro-2-methoxy-N-methyl-2-phenyl-N-(p-tolyl)propanamide
CID 129834133
(1R,4S)-4-methoxy-1,2-diphenyl-4-(trifluoromethyl)-1H-isoquinolin-3-one
CID 134971567
(2R)-4-(4-fluorophenyl)-5-methylidene-2-phenyl-2-(trifluoromethyl)morpholin-3-one
CID 139201222
N-(2-fluorophenyl)-2-methoxy-N-methyl-2-phenylacetamide
CID 53608945
(2S)-3,3,3-trifluoro-2-methoxy-N,2-diphenylpropanamide
CID 101651204
2,5-Diphenyl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 53983535
(2S)-N-(3,4-dimethylphenyl)-2-ethoxy-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 57570330
N-(3,4-dimethylphenyl)-2-ethoxy-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 57570335

Frequently Asked Questions

What is the IUPAC name of benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium?
The IUPAC name of benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium (CID 134971571) is benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium.
What is the SMILES notation for benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium?
The canonical SMILES for benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium is CO[C@](C(=O)/[N+](=C/c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium?
The InChIKey is UEHFHYZLOJTJQJ-XDQFAZSOSA-N. The full InChI is InChI=1S/C23H19F3NO2/c1-29-22(23(24,25)26,19-13-7-3-8-14-19)21(28)27(20-15-9-4-10-16-20)17-18-11-5-2-6-12-18/h2-17H,1H3/q+1/b27-17+/t22-/m0/s1.
What are the key properties of benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium?
benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium has a molecular weight of 398.40 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-phenyl-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]azanium is sourced from PubChem (CID 134971571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).