N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline

C10H11F3N2O3 — CID 107352087

IUPACN-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
SMILESCNc1c(COCC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O3/c1-14-9-7(5-18-6-10(11,12)13)3-2-4-8(9)15(16)17/h2-4,14H,5-6H2,1H3
InChIKeyIWZARXHHRRWQNG-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.72
Rot. Bonds5

About N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline

N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline (PubChem CID 107352087) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
PubChem CID107352087
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC NameN-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
SMILESCNc1c(COCC(F)(F)F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H11F3N2O3/c1-14-9-7(5-18-6-10(11,12)13)3-2-4-8(9)15(16)17/h2-4,14H,5-6H2,1H3
InChIKeyIWZARXHHRRWQNG-UHFFFAOYSA-N
XLogP2.72
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.72
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'}

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Related Compounds

N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline
CID 107352140
N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
CID 107352339
N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline
CID 107352196
2-[(4-fluoro-3-methylphenoxy)methyl]-N-methyl-6-nitroaniline
CID 107352446
N-methyl-2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
CID 107352212
2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline
CID 107352413
1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene
CID 155581608
1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 114048755
2-[(3-methoxycyclohexyl)oxymethyl]-N-methyl-6-nitroaniline
CID 107352397
2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178
3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine
CID 107349963

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline?
The IUPAC name of N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline (CID 107352087) is N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline.
What is the SMILES notation for N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline?
The canonical SMILES for N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline is CNc1c(COCC(F)(F)F)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline?
The InChIKey is IWZARXHHRRWQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-14-9-7(5-18-6-10(11,12)13)3-2-4-8(9)15(16)17/h2-4,14H,5-6H2,1H3.
What are the key properties of N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline?
N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline has a molecular weight of 264.20 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline is sourced from PubChem (CID 107352087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).