5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline

C10H10BrClF2N2O2 — CID 121376843

IUPAC5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline
SMILESCN(CCCl)c1cc(Br)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrClF2N2O2/c1-15(3-2-12)8-5-7(11)6(10(13)14)4-9(8)16(17)18/h4-5,10H,2-3H2,1H3
InChIKeyOQGBZEXVEHMXML-UHFFFAOYSA-N
MW343.56 g/mol
LogP3.97
Rot. Bonds5

About 5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline

5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline (PubChem CID 121376843) has the molecular formula C10H10BrClF2N2O2 and a molecular weight of 343.56 g/mol. Its IUPAC name is 5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline
PubChem CID121376843
Molecular FormulaC10H10BrClF2N2O2
Molecular Weight343.56 g/mol
Exact Mass341.96
IUPAC Name5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline
SMILESCN(CCCl)c1cc(Br)c(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrClF2N2O2/c1-15(3-2-12)8-5-7(11)6(10(13)14)4-9(8)16(17)18/h4-5,10H,2-3H2,1H3
InChIKeyOQGBZEXVEHMXML-UHFFFAOYSA-N
XLogP3.97
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 53.97
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-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline?
The IUPAC name of 5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline (CID 121376843) is 5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline is CN(CCCl)c1cc(Br)c(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline?
The InChIKey is OQGBZEXVEHMXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF2N2O2/c1-15(3-2-12)8-5-7(11)6(10(13)14)4-9(8)16(17)18/h4-5,10H,2-3H2,1H3.
What are the key properties of 5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline?
5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline has a molecular weight of 343.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chloroethyl)-4-(difluoromethyl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 121376843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).