2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline

C8H6F3N3O4 — CID 54929661

IUPAC2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6F3N3O4/c9-8(10,11)4-12-6-2-1-5(13(15)16)3-7(6)14(17)18/h1-3,12H,4H2
InChIKeyHRMNVOFYBKXAKR-UHFFFAOYSA-N
MW265.15 g/mol
LogP2.48
Rot. Bonds4

About 2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline

2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 54929661) has the molecular formula C8H6F3N3O4 and a molecular weight of 265.15 g/mol. Its IUPAC name is 2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
PubChem CID54929661
Molecular FormulaC8H6F3N3O4
Molecular Weight265.15 g/mol
Exact Mass265.03
IUPAC Name2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6F3N3O4/c9-8(10,11)4-12-6-2-1-5(13(15)16)3-7(6)14(17)18/h1-3,12H,4H2
InChIKeyHRMNVOFYBKXAKR-UHFFFAOYSA-N
XLogP2.48
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.48
H-Bond Donors ≤ 51
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

3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
CID 133486810
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2-(2,4-dinitroanilino)acetate
CID 4738135
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106293770

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline (CID 54929661) is 2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline is O=[N+]([O-])c1ccc(NCC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is HRMNVOFYBKXAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O4/c9-8(10,11)4-12-6-2-1-5(13(15)16)3-7(6)14(17)18/h1-3,12H,4H2.
What are the key properties of 2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline?
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 265.15 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 54929661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).