(E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid

C20H25F3N2O4 — CID 126722127

IUPAC(E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid
SMILESCC(C)CN(c1ccc(/C(=C\C(=O)O)C(F)(F)F)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C20H25F3N2O4/c1-13(2)12-24(15-6-4-3-5-7-15)17-9-8-14(10-18(17)25(28)29)16(11-19(26)27)20(21,22)23/h8-11,13,15H,3-7,12H2,1-2H3,(H,26,27)/b16-11+
InChIKeyJHQNKVWUJQSWMK-LFIBNONCSA-N
MW414.42 g/mol
LogP5.42
Rot. Bonds7

About (E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid

(E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid (PubChem CID 126722127) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is (E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid
PubChem CID126722127
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name(E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid
SMILESCC(C)CN(c1ccc(/C(=C\C(=O)O)C(F)(F)F)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C20H25F3N2O4/c1-13(2)12-24(15-6-4-3-5-7-15)17-9-8-14(10-18(17)25(28)29)16(11-19(26)27)20(21,22)23/h8-11,13,15H,3-7,12H2,1-2H3,(H,26,27)/b16-11+
InChIKeyJHQNKVWUJQSWMK-LFIBNONCSA-N
XLogP5.42
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of (E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid (CID 126722127) is (E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for (E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid is CC(C)CN(c1ccc(/C(=C\C(=O)O)C(F)(F)F)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of (E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is JHQNKVWUJQSWMK-LFIBNONCSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-13(2)12-24(15-6-4-3-5-7-15)17-9-8-14(10-18(17)25(28)29)16(11-19(26)27)20(21,22)23/h8-11,13,15H,3-7,12H2,1-2H3,(H,26,27)/b16-11+.
What are the key properties of (E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid?
(E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 414.42 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 126722127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).