N,N,3-trifluoro-4-methyl-2,6-dinitroaniline

C7H4F3N3O4 — CID 23223533

IUPACN,N,3-trifluoro-4-methyl-2,6-dinitroaniline
SMILESCc1cc([N+](=O)[O-])c(N(F)F)c([N+](=O)[O-])c1F
InChIInChI=1S/C7H4F3N3O4/c1-3-2-4(12(14)15)6(11(9)10)7(5(3)8)13(16)17/h2H,1H3
InChIKeyJUSNCQAUZZSGQF-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.53
Rot. Bonds3

About N,N,3-trifluoro-4-methyl-2,6-dinitroaniline

N,N,3-trifluoro-4-methyl-2,6-dinitroaniline (PubChem CID 23223533) has the molecular formula C7H4F3N3O4 and a molecular weight of 251.12 g/mol. Its IUPAC name is N,N,3-trifluoro-4-methyl-2,6-dinitroaniline.

Molecular Properties

Compound NameN,N,3-trifluoro-4-methyl-2,6-dinitroaniline
PubChem CID23223533
Molecular FormulaC7H4F3N3O4
Molecular Weight251.12 g/mol
Exact Mass251.02
IUPAC NameN,N,3-trifluoro-4-methyl-2,6-dinitroaniline
SMILESCc1cc([N+](=O)[O-])c(N(F)F)c([N+](=O)[O-])c1F
InChIInChI=1S/C7H4F3N3O4/c1-3-2-4(12(14)15)6(11(9)10)7(5(3)8)13(16)17/h2H,1H3
InChIKeyJUSNCQAUZZSGQF-UHFFFAOYSA-N
XLogP2.53
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-difluoro-3-methyl-2,4,6-trinitroaniline
CID 134935424
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
CID 12767683
2-fluoro-5-methoxy-1-methyl-3-nitrobenzene
CID 118816436
2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
CID 23284725
1,4-dimethyl-2-nitrobenzene;1,2,3,4,5-pentafluoro-6-methylbenzene
CID 90772529
1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene
CID 131145740
2-fluoro-6-methyl-3-nitrobenzenethiol
CID 130982536
3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline
CID 20563849
4-fluoro-3-methyl-5-nitrobenzamide
CID 118821864
2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene
CID 125115915

Frequently Asked Questions

What is the IUPAC name of N,N,3-trifluoro-4-methyl-2,6-dinitroaniline?
The IUPAC name of N,N,3-trifluoro-4-methyl-2,6-dinitroaniline (CID 23223533) is N,N,3-trifluoro-4-methyl-2,6-dinitroaniline.
What is the SMILES notation for N,N,3-trifluoro-4-methyl-2,6-dinitroaniline?
The canonical SMILES for N,N,3-trifluoro-4-methyl-2,6-dinitroaniline is Cc1cc([N+](=O)[O-])c(N(F)F)c([N+](=O)[O-])c1F.
What is the InChIKey of N,N,3-trifluoro-4-methyl-2,6-dinitroaniline?
The InChIKey is JUSNCQAUZZSGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3O4/c1-3-2-4(12(14)15)6(11(9)10)7(5(3)8)13(16)17/h2H,1H3.
What are the key properties of N,N,3-trifluoro-4-methyl-2,6-dinitroaniline?
N,N,3-trifluoro-4-methyl-2,6-dinitroaniline has a molecular weight of 251.12 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trifluoro-4-methyl-2,6-dinitroaniline is sourced from PubChem (CID 23223533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).