methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate

C24H20F3NO2 — CID 164888169

IUPACmethyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)CC(Cc1cc(F)c(F)cc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20F3NO2/c1-30-23(29)14-19(12-18-13-21(26)22(27)15-20(18)25)28-24(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,13,15,19H,12,14H2,1H3
InChIKeyYXYHBMVDXJQZGG-UHFFFAOYSA-N
MW411.42 g/mol
LogP5.12
Rot. Bonds7

About methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate

methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 164888169) has the molecular formula C24H20F3NO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID164888169
Molecular FormulaC24H20F3NO2
Molecular Weight411.42 g/mol
Exact Mass411.14
IUPAC Namemethyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)CC(Cc1cc(F)c(F)cc1F)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20F3NO2/c1-30-23(29)14-19(12-18-13-21(26)22(27)15-20(18)25)28-24(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,13,15,19H,12,14H2,1H3
InChIKeyYXYHBMVDXJQZGG-UHFFFAOYSA-N
XLogP5.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate
CID 118714913
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
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate (CID 164888169) is methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate is COC(=O)CC(Cc1cc(F)c(F)cc1F)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is YXYHBMVDXJQZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO2/c1-30-23(29)14-19(12-18-13-21(26)22(27)15-20(18)25)28-24(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,13,15,19H,12,14H2,1H3.
What are the key properties of methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate?
methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 411.42 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzhydrylideneamino)-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 164888169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).