N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline

C15H10BrF3N2O3 — CID 86669359

IUPACN-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline
SMILESC=CCOc1cc(F)c(F)c(Nc2ccc(Br)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H10BrF3N2O3/c1-2-5-24-12-7-10(18)13(19)14(15(12)21(22)23)20-11-4-3-8(16)6-9(11)17/h2-4,6-7,20H,1,5H2
InChIKeyBAJVILPWIPXFTJ-UHFFFAOYSA-N
MW403.15 g/mol
LogP5.08
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline

N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline (PubChem CID 86669359) has the molecular formula C15H10BrF3N2O3 and a molecular weight of 403.15 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline
PubChem CID86669359
Molecular FormulaC15H10BrF3N2O3
Molecular Weight403.15 g/mol
Exact Mass401.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline
SMILESC=CCOc1cc(F)c(F)c(Nc2ccc(Br)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H10BrF3N2O3/c1-2-5-24-12-7-10(18)13(19)14(15(12)21(22)23)20-11-4-3-8(16)6-9(11)17/h2-4,6-7,20H,1,5H2
InChIKeyBAJVILPWIPXFTJ-UHFFFAOYSA-N
XLogP5.08
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.15
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline (CID 86669359) is N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline is C=CCOc1cc(F)c(F)c(Nc2ccc(Br)cc2F)c1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline?
The InChIKey is BAJVILPWIPXFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2O3/c1-2-5-24-12-7-10(18)13(19)14(15(12)21(22)23)20-11-4-3-8(16)6-9(11)17/h2-4,6-7,20H,1,5H2.
What are the key properties of N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline?
N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline has a molecular weight of 403.15 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2,3-difluoro-6-nitro-5-prop-2-enoxyaniline is sourced from PubChem (CID 86669359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).