tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate

C27H26F3NO2 — CID 10950488

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26F3NO2/c1-26(2,3)33-25(32)23(18-19-14-16-22(17-15-19)27(28,29)30)31-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3/t23-/m0/s1
InChIKeyQQEHWAMJENHNFX-QHCPKHFHSA-N
MW453.50 g/mol
LogP6.50
Rot. Bonds6

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 10950488) has the molecular formula C27H26F3NO2 and a molecular weight of 453.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID10950488
Molecular FormulaC27H26F3NO2
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26F3NO2/c1-26(2,3)33-25(32)23(18-19-14-16-22(17-15-19)27(28,29)30)31-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3/t23-/m0/s1
InChIKeyQQEHWAMJENHNFX-QHCPKHFHSA-N
XLogP6.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-((diphenylmethylene)amino)-5,5,5-trifluoropentanoate
CID 86695928
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
methyl N-benzhydrylidenephenylglycinate
CID 11151629
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11112341
tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11143656
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate
CID 11396274
Methyl 2-phenyl-2-[[4-(trifluoromethyl)phenyl]methylideneamino]acetate
CID 13215479
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate (CID 10950488) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is QQEHWAMJENHNFX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26F3NO2/c1-26(2,3)33-25(32)23(18-19-14-16-22(17-15-19)27(28,29)30)31-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 453.50 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 10950488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).