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

C18H23F3N2O4 — CID 141423576

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(=CC(=O)O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23F3N2O4/c1-11(2)9-22(10-12(3)4)15-6-5-13(7-16(15)23(26)27)14(8-17(24)25)18(19,20)21/h5-8,11-12H,9-10H2,1-4H3,(H,24,25)
InChIKeyVQEPOKJKQCLERQ-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.74
Rot. Bonds8

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

3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid (PubChem CID 141423576) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid
PubChem CID141423576
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(=CC(=O)O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23F3N2O4/c1-11(2)9-22(10-12(3)4)15-6-5-13(7-16(15)23(26)27)14(8-17(24)25)18(19,20)21/h5-8,11-12H,9-10H2,1-4H3,(H,24,25)
InChIKeyVQEPOKJKQCLERQ-UHFFFAOYSA-N
XLogP4.74
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.74
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 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid (CID 141423576) is 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid is CC(C)CN(CC(C)C)c1ccc(C(=CC(=O)O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid?
The InChIKey is VQEPOKJKQCLERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-11(2)9-22(10-12(3)4)15-6-5-13(7-16(15)23(26)27)14(8-17(24)25)18(19,20)21/h5-8,11-12H,9-10H2,1-4H3,(H,24,25).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid has a molecular weight of 388.39 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-4,4,4-trifluorobut-2-enoic acid is sourced from PubChem (CID 141423576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).