5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline

C11H11BrClF2IN2O2 — CID 121373096

IUPAC5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline
SMILESCC(CCl)N(C)c1cc(Br)c(C(F)(F)I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrClF2IN2O2/c1-6(5-13)17(2)9-4-8(12)7(11(14,15)16)3-10(9)18(19)20/h3-4,6H,5H2,1-2H3
InChIKeyDFFLJFCDKSMZCJ-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.91
Rot. Bonds5

About 5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline

5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline (PubChem CID 121373096) has the molecular formula C11H11BrClF2IN2O2 and a molecular weight of 483.48 g/mol. Its IUPAC name is 5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline
PubChem CID121373096
Molecular FormulaC11H11BrClF2IN2O2
Molecular Weight483.48 g/mol
Exact Mass481.87
IUPAC Name5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline
SMILESCC(CCl)N(C)c1cc(Br)c(C(F)(F)I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrClF2IN2O2/c1-6(5-13)17(2)9-4-8(12)7(11(14,15)16)3-10(9)18(19)20/h3-4,6H,5H2,1-2H3
InChIKeyDFFLJFCDKSMZCJ-UHFFFAOYSA-N
XLogP4.91
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline (CID 121373096) is 5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline is CC(CCl)N(C)c1cc(Br)c(C(F)(F)I)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline?
The InChIKey is DFFLJFCDKSMZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF2IN2O2/c1-6(5-13)17(2)9-4-8(12)7(11(14,15)16)3-10(9)18(19)20/h3-4,6H,5H2,1-2H3.
What are the key properties of 5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline?
5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline has a molecular weight of 483.48 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-chloropropan-2-yl)-4-[difluoro(iodo)methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 121373096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).