N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline

C14H7Br2ClF3N3O4 — CID 13218729

IUPACN-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
SMILESCN(c1c(Br)cc(Cl)cc1Br)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H7Br2ClF3N3O4/c1-21(13-9(15)2-6(17)3-10(13)16)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3
InChIKeyDUHUVPSNWHONJS-UHFFFAOYSA-N
MW533.48 g/mol
LogP6.47
Rot. Bonds4

About N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline

N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline (PubChem CID 13218729) has the molecular formula C14H7Br2ClF3N3O4 and a molecular weight of 533.48 g/mol. Its IUPAC name is N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
PubChem CID13218729
Molecular FormulaC14H7Br2ClF3N3O4
Molecular Weight533.48 g/mol
Exact Mass530.84
IUPAC NameN-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
SMILESCN(c1c(Br)cc(Cl)cc1Br)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H7Br2ClF3N3O4/c1-21(13-9(15)2-6(17)3-10(13)16)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3
InChIKeyDUHUVPSNWHONJS-UHFFFAOYSA-N
XLogP6.47
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13003468
2-bromo-4-chloro-N,N-dimethyl-6-nitroaniline
CID 50879556
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719
N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide
CID 20568551
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
2-bromo-4-chloro-N,N-diethyl-6-nitroaniline
CID 50879567
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 18801506
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
CID 175410759
1-methyl-1-(2,4,6-trinitrophenyl)hydrazine
CID 3335139
N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline
CID 158309934
2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline
CID 88624844

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline?
The IUPAC name of N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline (CID 13218729) is N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline?
The canonical SMILES for N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline is CN(c1c(Br)cc(Cl)cc1Br)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline?
The InChIKey is DUHUVPSNWHONJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2ClF3N3O4/c1-21(13-9(15)2-6(17)3-10(13)16)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3.
What are the key properties of N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline?
N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline has a molecular weight of 533.48 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 13218729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).