2-nitro-6-(2,2,2-trifluoroethyl)aniline

C8H7F3N2O2 — CID 121415761

IUPAC2-nitro-6-(2,2,2-trifluoroethyl)aniline
SMILESNc1c(CC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H7F3N2O2/c9-8(10,11)4-5-2-1-3-6(7(5)12)13(14)15/h1-3H,4,12H2
InChIKeyMPGNHYHFBUKKES-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.28
Rot. Bonds2

About 2-nitro-6-(2,2,2-trifluoroethyl)aniline

2-nitro-6-(2,2,2-trifluoroethyl)aniline (PubChem CID 121415761) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 2-nitro-6-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-nitro-6-(2,2,2-trifluoroethyl)aniline
PubChem CID121415761
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name2-nitro-6-(2,2,2-trifluoroethyl)aniline
SMILESNc1c(CC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C8H7F3N2O2/c9-8(10,11)4-5-2-1-3-6(7(5)12)13(14)15/h1-3H,4,12H2
InChIKeyMPGNHYHFBUKKES-UHFFFAOYSA-N
XLogP2.28
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.28
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-nitro-6-(trifluoromethyl)aniline
CID 10703457
2-fluoro-6-nitroaniline;hydrochloride
CID 169225840
2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline
CID 107352365
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
4-nitro-2-(2,2,2-trifluoroethyl)aniline
CID 21397755
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
CID 107350885
2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 115678872
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline
CID 107352612
2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
CID 107352316
2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351729

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-nitro-6-(2,2,2-trifluoroethyl)aniline (CID 121415761) is 2-nitro-6-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-nitro-6-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-nitro-6-(2,2,2-trifluoroethyl)aniline is Nc1c(CC(F)(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(2,2,2-trifluoroethyl)aniline?
The InChIKey is MPGNHYHFBUKKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c9-8(10,11)4-5-2-1-3-6(7(5)12)13(14)15/h1-3H,4,12H2.
What are the key properties of 2-nitro-6-(2,2,2-trifluoroethyl)aniline?
2-nitro-6-(2,2,2-trifluoroethyl)aniline has a molecular weight of 220.15 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 121415761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).