2-fluoro-5-nitro-3-(trifluoromethyl)aniline

C7H4F4N2O2 — CID 131317889

IUPAC2-fluoro-5-nitro-3-(trifluoromethyl)aniline
SMILESNc1cc([N+](=O)[O-])cc(C(F)(F)F)c1F
InChIInChI=1S/C7H4F4N2O2/c8-6-4(7(9,10)11)1-3(13(14)15)2-5(6)12/h1-2H,12H2
InChIKeyJXTXGRYVPSUILE-UHFFFAOYSA-N
MW224.11 g/mol
LogP2.33
Rot. Bonds1

About 2-fluoro-5-nitro-3-(trifluoromethyl)aniline

2-fluoro-5-nitro-3-(trifluoromethyl)aniline (PubChem CID 131317889) has the molecular formula C7H4F4N2O2 and a molecular weight of 224.11 g/mol. Its IUPAC name is 2-fluoro-5-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-nitro-3-(trifluoromethyl)aniline
PubChem CID131317889
Molecular FormulaC7H4F4N2O2
Molecular Weight224.11 g/mol
Exact Mass224.02
IUPAC Name2-fluoro-5-nitro-3-(trifluoromethyl)aniline
SMILESNc1cc([N+](=O)[O-])cc(C(F)(F)F)c1F
InChIInChI=1S/C7H4F4N2O2/c8-6-4(7(9,10)11)1-3(13(14)15)2-5(6)12/h1-2H,12H2
InChIKeyJXTXGRYVPSUILE-UHFFFAOYSA-N
XLogP2.33
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.11
LogP ≤ 52.33
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

2-fluoro-3-methyl-5-nitroaniline
CID 130935349
2-hydrazinyl-4-nitro-6-(trifluoromethyl)aniline
CID 153338634
2-amino-5-nitro-3-(trifluoromethyl)benzenesulfonic acid
CID 23216665
2,4-dinitro-6-(trifluoromethyl)benzenediazonium
CID 56974236
4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
CID 175410759
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
2-bromo-5-nitro-3-(trifluoromethyl)benzonitrile
CID 171000342
1-[2-hydroxy-4-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171027513

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-5-nitro-3-(trifluoromethyl)aniline (CID 131317889) is 2-fluoro-5-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-5-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-5-nitro-3-(trifluoromethyl)aniline is Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-5-nitro-3-(trifluoromethyl)aniline?
The InChIKey is JXTXGRYVPSUILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F4N2O2/c8-6-4(7(9,10)11)1-3(13(14)15)2-5(6)12/h1-2H,12H2.
What are the key properties of 2-fluoro-5-nitro-3-(trifluoromethyl)aniline?
2-fluoro-5-nitro-3-(trifluoromethyl)aniline has a molecular weight of 224.11 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 131317889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).