N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline

C13H7F5N2O3 — CID 18461402

IUPACN-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline
SMILESCNc1cc(Oc2c(F)c(F)c(F)c(F)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7F5N2O3/c1-19-6-4-5(2-3-7(6)20(21)22)23-13-11(17)9(15)8(14)10(16)12(13)18/h2-4,19H,1H3
InChIKeyBSRJDZUELPEJSL-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.12
Rot. Bonds4

About N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline

N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline (PubChem CID 18461402) has the molecular formula C13H7F5N2O3 and a molecular weight of 334.20 g/mol. Its IUPAC name is N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline.

Molecular Properties

Compound NameN-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline
PubChem CID18461402
Molecular FormulaC13H7F5N2O3
Molecular Weight334.20 g/mol
Exact Mass334.04
IUPAC NameN-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline
SMILESCNc1cc(Oc2c(F)c(F)c(F)c(F)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7F5N2O3/c1-19-6-4-5(2-3-7(6)20(21)22)23-13-11(17)9(15)8(14)10(16)12(13)18/h2-4,19H,1H3
InChIKeyBSRJDZUELPEJSL-UHFFFAOYSA-N
XLogP4.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline?
The IUPAC name of N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline (CID 18461402) is N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline.
What is the SMILES notation for N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline?
The canonical SMILES for N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline is CNc1cc(Oc2c(F)c(F)c(F)c(F)c2F)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline?
The InChIKey is BSRJDZUELPEJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5N2O3/c1-19-6-4-5(2-3-7(6)20(21)22)23-13-11(17)9(15)8(14)10(16)12(13)18/h2-4,19H,1H3.
What are the key properties of N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline?
N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline has a molecular weight of 334.20 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-5-(2,3,4,5,6-pentafluorophenoxy)aniline is sourced from PubChem (CID 18461402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).