N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline

C11H12F4N2O3 — CID 62194898

IUPACN-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline
SMILESCNc1ccc(COCC(F)(F)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F4N2O3/c1-16-8-3-2-7(4-9(8)17(18)19)5-20-6-11(14,15)10(12)13/h2-4,10,16H,5-6H2,1H3
InChIKeyQOOLEWLFURGFAE-UHFFFAOYSA-N
MW296.22 g/mol
LogP3.05
Rot. Bonds7

About N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline

N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline (PubChem CID 62194898) has the molecular formula C11H12F4N2O3 and a molecular weight of 296.22 g/mol. Its IUPAC name is N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline
PubChem CID62194898
Molecular FormulaC11H12F4N2O3
Molecular Weight296.22 g/mol
Exact Mass296.08
IUPAC NameN-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline
SMILESCNc1ccc(COCC(F)(F)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12F4N2O3/c1-16-8-3-2-7(4-9(8)17(18)19)5-20-6-11(14,15)10(12)13/h2-4,10,16H,5-6H2,1H3
InChIKeyQOOLEWLFURGFAE-UHFFFAOYSA-N
XLogP3.05
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[2-nitro-4-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]hydrazine
CID 79589871
4-[3-(2-methoxyethoxy)propoxymethyl]-N-methyl-2-nitroaniline
CID 103405420
4-[(3,5-dichlorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63486562
4-[(2,5-difluorophenoxy)methyl]-N-methyl-2-nitroaniline
CID 63273444
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 84593954
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
N-methyl-4-[(4-methylcyclohexyl)oxymethyl]-2-nitroaniline
CID 62194630
5-[(4-bromophenyl)methoxymethyl]-N-methyl-2-nitroaniline
CID 82806463
5-(2-cyclobutylethoxymethyl)-N-methyl-2-nitroaniline
CID 106205232
N-methyl-4-[(2-methylcyclohexyl)oxymethyl]-2-nitroaniline
CID 62193038
[4-(3,3-dimethylbutoxymethyl)-2-nitrophenyl]hydrazine
CID 66225464
4-(methylamino)-3-nitrophenol
CID 22832045

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The IUPAC name of N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline (CID 62194898) is N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline.
What is the SMILES notation for N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The canonical SMILES for N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline is CNc1ccc(COCC(F)(F)C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
The InChIKey is QOOLEWLFURGFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O3/c1-16-8-3-2-7(4-9(8)17(18)19)5-20-6-11(14,15)10(12)13/h2-4,10,16H,5-6H2,1H3.
What are the key properties of N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline?
N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline has a molecular weight of 296.22 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-4-(2,2,3,3-tetrafluoropropoxymethyl)aniline is sourced from PubChem (CID 62194898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).