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

C20H27F3N2O4 — CID 131746358

IUPACethyl 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
InChIKeyAJWPOLLHJKHLTC-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.22
Rot. Bonds9

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

ethyl 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate (PubChem CID 131746358) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate
PubChem CID131746358
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Nameethyl 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
InChIKeyAJWPOLLHJKHLTC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate (CID 131746358) is ethyl 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl 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 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate?
The InChIKey is AJWPOLLHJKHLTC-UHFFFAOYSA-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.
What are the key properties of ethyl 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate?
ethyl 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 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 131746358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).