2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline

C13H10F2N2O3 — CID 107352365

IUPAC2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline
SMILESNc1c(COc2cc(F)cc(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10F2N2O3/c14-9-4-10(15)6-11(5-9)20-7-8-2-1-3-12(13(8)16)17(18)19/h1-6H,7,16H2
InChIKeyAPASEVKXQISHDN-UHFFFAOYSA-N
MW280.23 g/mol
LogP3.03
Rot. Bonds4

About 2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline

2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline (PubChem CID 107352365) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is 2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline
PubChem CID107352365
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Name2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline
SMILESNc1c(COc2cc(F)cc(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10F2N2O3/c14-9-4-10(15)6-11(5-9)20-7-8-2-1-3-12(13(8)16)17(18)19/h1-6H,7,16H2
InChIKeyAPASEVKXQISHDN-UHFFFAOYSA-N
XLogP3.03
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
CID 107352316
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline
CID 107352443
2-nitro-6-[(4-propylphenoxy)methyl]aniline
CID 107352362
2-[(2-amino-3-nitrophenyl)methoxy]benzamide
CID 107352179
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
CID 62193712
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619
2-nitro-6-(2,2,2-trifluoroethyl)aniline
CID 121415761
1,3-dimethyl-5-[(2-nitrophenyl)methoxy]benzene
CID 60627121
2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline
CID 107352414
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
[5-[(2-fluoro-3-nitrophenyl)methoxy]-2-pyridinyl]methanamine
CID 107348052

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline?
The IUPAC name of 2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline (CID 107352365) is 2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline.
What is the SMILES notation for 2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline?
The canonical SMILES for 2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline is Nc1c(COc2cc(F)cc(F)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline?
The InChIKey is APASEVKXQISHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c14-9-4-10(15)6-11(5-9)20-7-8-2-1-3-12(13(8)16)17(18)19/h1-6H,7,16H2.
What are the key properties of 2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline?
2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline has a molecular weight of 280.23 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline is sourced from PubChem (CID 107352365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).