ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate

C20H21F3N2O2 — CID 142844508

IUPACethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C(=C/Cc1ccc(C(F)(F)F)cc1)N(N)Cc1ccccc1
InChIInChI=1S/C20H21F3N2O2/c1-2-27-19(26)18(25(24)14-16-6-4-3-5-7-16)13-10-15-8-11-17(12-9-15)20(21,22)23/h3-9,11-13H,2,10,14,24H2,1H3/b18-13-
InChIKeyKCRQAZDBNLCAIH-AQTBWJFISA-N
MW378.39 g/mol
LogP4.07
Rot. Bonds7

About ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate

ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate (PubChem CID 142844508) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate
PubChem CID142844508
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Nameethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C(=C/Cc1ccc(C(F)(F)F)cc1)N(N)Cc1ccccc1
InChIInChI=1S/C20H21F3N2O2/c1-2-27-19(26)18(25(24)14-16-6-4-3-5-7-16)13-10-15-8-11-17(12-9-15)20(21,22)23/h3-9,11-13H,2,10,14,24H2,1H3/b18-13-
InChIKeyKCRQAZDBNLCAIH-AQTBWJFISA-N
XLogP4.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanehydrazide
CID 178067829
ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67185469
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate
CID 150037764
(Z)-2-hydroxy-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid
CID 115007362
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate
CID 13133641
3,3-diethoxyprop-2-enylbenzene
CID 68782187

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate (CID 142844508) is ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate is CCOC(=O)/C(=C/Cc1ccc(C(F)(F)F)cc1)N(N)Cc1ccccc1.
What is the InChIKey of ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate?
The InChIKey is KCRQAZDBNLCAIH-AQTBWJFISA-N. The full InChI is InChI=1S/C20H21F3N2O2/c1-2-27-19(26)18(25(24)14-16-6-4-3-5-7-16)13-10-15-8-11-17(12-9-15)20(21,22)23/h3-9,11-13H,2,10,14,24H2,1H3/b18-13-.
What are the key properties of ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate?
ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate has a molecular weight of 378.39 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[amino(benzyl)amino]-4-[4-(trifluoromethyl)phenyl]but-2-enoate is sourced from PubChem (CID 142844508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).