2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene

C14H11F2NO3 — CID 107348758

IUPAC2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene
SMILESCc1cc(F)ccc1OCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H11F2NO3/c1-9-7-11(15)5-6-13(9)20-8-10-3-2-4-12(14(10)16)17(18)19/h2-7H,8H2,1H3
InChIKeyJSBNMCRWSBYBPV-UHFFFAOYSA-N
MW279.24 g/mol
LogP3.76
Rot. Bonds4

About 2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene

2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene (PubChem CID 107348758) has the molecular formula C14H11F2NO3 and a molecular weight of 279.24 g/mol. Its IUPAC name is 2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene.

Molecular Properties

Compound Name2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene
PubChem CID107348758
Molecular FormulaC14H11F2NO3
Molecular Weight279.24 g/mol
Exact Mass279.07
IUPAC Name2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene
SMILESCc1cc(F)ccc1OCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H11F2NO3/c1-9-7-11(15)5-6-13(9)20-8-10-3-2-4-12(14(10)16)17(18)19/h2-7H,8H2,1H3
InChIKeyJSBNMCRWSBYBPV-UHFFFAOYSA-N
XLogP3.76
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[(4-chloro-2-methylphenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348630
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727
1-[(4-bromo-2-nitrophenyl)methoxy]-4-fluoro-2-methylbenzene
CID 114382705
[2-[(2-fluoro-3-nitrophenyl)methoxy]-5-methylphenyl]methanol
CID 107349865
2-[(2-fluoro-3-nitrophenyl)methoxy]phenol
CID 107349940
2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene
CID 107348729
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619
3-[(2-fluoro-3-nitrophenyl)methoxy]-2-nitropyridine
CID 107348669
2-(chloromethyl)-3-[(2-fluoro-3-nitrophenyl)methoxy]-6-methylpyridine
CID 107349922
2-(bromomethyl)-3-[(2-fluoro-3-nitrophenyl)methoxy]-6-methylpyridine
CID 107349923
[4-[(4-fluoro-2-methylphenyl)methoxy]-3-nitrophenyl]methanol
CID 114346258

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene?
The IUPAC name of 2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene (CID 107348758) is 2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene.
What is the SMILES notation for 2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene?
The canonical SMILES for 2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene is Cc1cc(F)ccc1OCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene?
The InChIKey is JSBNMCRWSBYBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO3/c1-9-7-11(15)5-6-13(9)20-8-10-3-2-4-12(14(10)16)17(18)19/h2-7H,8H2,1H3.
What are the key properties of 2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene?
2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene has a molecular weight of 279.24 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene is sourced from PubChem (CID 107348758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).