2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline

C15H15FN2O3 — CID 107352413

IUPAC2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline
SMILESCNc1c(COc2cc(C)ccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O3/c1-10-6-7-12(16)14(8-10)21-9-11-4-3-5-13(18(19)20)15(11)17-2/h3-8,17H,9H2,1-2H3
InChIKeyOKVNPKHNHUACRN-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.66
Rot. Bonds5

About 2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline

2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline (PubChem CID 107352413) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline.

Molecular Properties

Compound Name2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline
PubChem CID107352413
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline
SMILESCNc1c(COc2cc(C)ccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O3/c1-10-6-7-12(16)14(8-10)21-9-11-4-3-5-13(18(19)20)15(11)17-2/h3-8,17H,9H2,1-2H3
InChIKeyOKVNPKHNHUACRN-UHFFFAOYSA-N
XLogP3.66
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.66
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

2-[(4-fluoro-3-methylphenoxy)methyl]-N-methyl-6-nitroaniline
CID 107352446
N-methyl-2-[(3-methylphenoxy)methyl]-6-nitroaniline
CID 107352140
1-chloro-2-[(2-fluoro-5-methylphenoxy)methyl]-3-nitrobenzene
CID 64854337
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727
2-[(2,5-difluorophenyl)methoxy]-4-methyl-1-nitrobenzene
CID 112842745
[2-[(3-methylphenoxy)methyl]-6-nitrophenyl]hydrazine
CID 107353306
[2-[(2-fluoro-3-nitrophenyl)methoxy]-5-methylphenyl]methanol
CID 107349865
N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
CID 107352087
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619
1-fluoro-2-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylbenzene
CID 64853757

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline?
The IUPAC name of 2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline (CID 107352413) is 2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline.
What is the SMILES notation for 2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline?
The canonical SMILES for 2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline is CNc1c(COc2cc(C)ccc2F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline?
The InChIKey is OKVNPKHNHUACRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-10-6-7-12(16)14(8-10)21-9-11-4-3-5-13(18(19)20)15(11)17-2/h3-8,17H,9H2,1-2H3.
What are the key properties of 2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline?
2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline has a molecular weight of 290.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-methylphenoxy)methyl]-N-methyl-6-nitroaniline is sourced from PubChem (CID 107352413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).