4-nitro-2,5-bis(trifluoromethyl)aniline

C8H4F6N2O2 — CID 121234795

IUPAC4-nitro-2,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H4F6N2O2/c9-7(10,11)3-2-6(16(17)18)4(1-5(3)15)8(12,13)14/h1-2H,15H2
InChIKeyUEVDPILIPKKGSU-UHFFFAOYSA-N
MW274.12 g/mol
LogP3.21
Rot. Bonds1

About 4-nitro-2,5-bis(trifluoromethyl)aniline

4-nitro-2,5-bis(trifluoromethyl)aniline (PubChem CID 121234795) has the molecular formula C8H4F6N2O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 4-nitro-2,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-nitro-2,5-bis(trifluoromethyl)aniline
PubChem CID121234795
Molecular FormulaC8H4F6N2O2
Molecular Weight274.12 g/mol
Exact Mass274.02
IUPAC Name4-nitro-2,5-bis(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H4F6N2O2/c9-7(10,11)3-2-6(16(17)18)4(1-5(3)15)8(12,13)14/h1-2H,15H2
InChIKeyUEVDPILIPKKGSU-UHFFFAOYSA-N
XLogP3.21
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
1-chloro-2-(difluoromethyl)-5-nitro-4-(trifluoromethyl)benzene
CID 171006784
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299
4-bromo-2-nitro-5-(trifluoromethyl)aniline;4-bromo-5-(trifluoromethyl)benzene-1,2-diamine;dichlorotin
CID 161112534
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210
2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
CID 171015249
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline
CID 160819581
1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene
CID 11141139

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2,5-bis(trifluoromethyl)aniline?
The IUPAC name of 4-nitro-2,5-bis(trifluoromethyl)aniline (CID 121234795) is 4-nitro-2,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 4-nitro-2,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 4-nitro-2,5-bis(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 4-nitro-2,5-bis(trifluoromethyl)aniline?
The InChIKey is UEVDPILIPKKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6N2O2/c9-7(10,11)3-2-6(16(17)18)4(1-5(3)15)8(12,13)14/h1-2H,15H2.
What are the key properties of 4-nitro-2,5-bis(trifluoromethyl)aniline?
4-nitro-2,5-bis(trifluoromethyl)aniline has a molecular weight of 274.12 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 121234795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).