ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate

C20H27F3N2O4 — CID 90458607

IUPACethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O4/c1-6-29-19(26)10-16(20(21,22)23)15-7-8-17(18(9-15)25(27)28)24(11-13(2)3)12-14(4)5/h7-10,13-14H,6,11-12H2,1-5H3/b16-10+
InChIKeyAJWPOLLHJKHLTC-MHWRWJLKSA-N
MW416.44 g/mol
LogP5.22
Rot. Bonds9

About ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate

ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate (PubChem CID 90458607) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate
PubChem CID90458607
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Nameethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\c1ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c1)C(F)(F)F
InChIInChI=1S/C20H27F3N2O4/c1-6-29-19(26)10-16(20(21,22)23)15-7-8-17(18(9-15)25(27)28)24(11-13(2)3)12-14(4)5/h7-10,13-14H,6,11-12H2,1-5H3/b16-10+
InChIKeyAJWPOLLHJKHLTC-MHWRWJLKSA-N
XLogP5.22
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 60142060
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Methyl 7-methyl-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-carboxylate
CID 72204310
Ethyl 7-methyl-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-carboxylate
CID 72204501
Ethyl 6,7-dimethyl-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-carboxylate
CID 72204502
Ethyl 2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate
CID 3842226
Butyl 3-(3-(methylamino)-4-nitrophenyl)prop-2-enoate
CID 66835685
ethyl (E)-2-cyano-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-enoate
CID 2798576
2-[Methyl-2-nitro-4-(trifluoromethyl)anilino]acetic acid
CID 3830553
Ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 4096049
Ethyl 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 2747634
Diethyl 2-[[2-[2-nitro-4-(trifluoromethyl)anilino]ethylamino]methylidene]propanedioate
CID 2797366

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate (CID 90458607) is ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\c1ccc(N(CC(C)C)CC(C)C)c([N+](=O)[O-])c1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate?
The InChIKey is AJWPOLLHJKHLTC-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-6-29-19(26)10-16(20(21,22)23)15-7-8-17(18(9-15)25(27)28)24(11-13(2)3)12-14(4)5/h7-10,13-14H,6,11-12H2,1-5H3/b16-10+.
What are the key properties of ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate has a molecular weight of 416.44 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 90458607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).