5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline

C11H11BrClF3N2O2 — CID 121365489

IUPAC5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCC(CCl)N(C)c1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrClF3N2O2/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
InChIKeyFOXPTFNQLTXUNG-UHFFFAOYSA-N
MW375.57 g/mol
LogP4.44
Rot. Bonds4

About 5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline

5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 121365489) has the molecular formula C11H11BrClF3N2O2 and a molecular weight of 375.57 g/mol. Its IUPAC name is 5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline
PubChem CID121365489
Molecular FormulaC11H11BrClF3N2O2
Molecular Weight375.57 g/mol
Exact Mass373.96
IUPAC Name5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCC(CCl)N(C)c1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrClF3N2O2/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
InChIKeyFOXPTFNQLTXUNG-UHFFFAOYSA-N
XLogP4.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)-N-methyl-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline (CID 121365489) is 5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline is CC(CCl)N(C)c1cc(Br)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is FOXPTFNQLTXUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF3N2O2/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)-N-methyl-2-nitro-4-(trifluoromethyl)aniline?
5-bromo-N-(1-chloropropan-2-yl)-N-methyl-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 375.57 g/mol, XLogP of 4.44, 4 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)-N-methyl-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 121365489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).