3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline

C9H8F4N2O2 — CID 80753032

IUPAC3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
SMILESCN(CC(F)(F)F)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8F4N2O2/c1-14(5-9(11,12)13)7-2-6(10)3-8(4-7)15(16)17/h2-4H,5H2,1H3
InChIKeyBBOKWYQFMXPBIG-UHFFFAOYSA-N
MW252.17 g/mol
LogP2.73
Rot. Bonds3

About 3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline

3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 80753032) has the molecular formula C9H8F4N2O2 and a molecular weight of 252.17 g/mol. Its IUPAC name is 3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
PubChem CID80753032
Molecular FormulaC9H8F4N2O2
Molecular Weight252.17 g/mol
Exact Mass252.05
IUPAC Name3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
SMILESCN(CC(F)(F)F)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H8F4N2O2/c1-14(5-9(11,12)13)7-2-6(10)3-8(4-7)15(16)17/h2-4H,5H2,1H3
InChIKeyBBOKWYQFMXPBIG-UHFFFAOYSA-N
XLogP2.73
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 52.73
H-Bond Donors ≤ 50
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

3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
N-(3,3-dimethylbutan-2-yl)-3-fluoro-N-methyl-5-nitroaniline
CID 80751734
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 80752089
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-5-nitroaniline
CID 80752826
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 80753039
ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462
3-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-5-nitroaniline
CID 80752921
3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-5-nitroaniline
CID 80748341
2-[(3-fluoro-5-nitrophenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 113476279
N-cyclohexyl-3-fluoro-N-methyl-5-nitroaniline
CID 80751704

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline (CID 80753032) is 3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline is CN(CC(F)(F)F)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is BBOKWYQFMXPBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O2/c1-14(5-9(11,12)13)7-2-6(10)3-8(4-7)15(16)17/h2-4H,5H2,1H3.
What are the key properties of 3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline?
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 252.17 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 80753032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).