4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline

C9H6F6N2O2 — CID 43448258

IUPAC4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H6F6N2O2/c10-8(11,12)4-16-5-1-2-7(17(18)19)6(3-5)9(13,14)15/h1-3,16H,4H2
InChIKeyBCTSYFPMYMRNLV-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.59
Rot. Bonds3

About 4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline

4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline (PubChem CID 43448258) has the molecular formula C9H6F6N2O2 and a molecular weight of 288.15 g/mol. Its IUPAC name is 4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
PubChem CID43448258
Molecular FormulaC9H6F6N2O2
Molecular Weight288.15 g/mol
Exact Mass288.03
IUPAC Name4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H6F6N2O2/c10-8(11,12)4-16-5-1-2-7(17(18)19)6(3-5)9(13,14)15/h1-3,16H,4H2
InChIKeyBCTSYFPMYMRNLV-UHFFFAOYSA-N
XLogP3.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340994
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline (CID 43448258) is 4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(NCC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
The InChIKey is BCTSYFPMYMRNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6N2O2/c10-8(11,12)4-16-5-1-2-7(17(18)19)6(3-5)9(13,14)15/h1-3,16H,4H2.
What are the key properties of 4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline?
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline has a molecular weight of 288.15 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43448258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).