1-[(3-fluorophenoxy)methyl]-3-nitrobenzene

C13H10FNO3 — CID 60628017

IUPAC1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C13H10FNO3/c14-11-4-2-6-13(8-11)18-9-10-3-1-5-12(7-10)15(16)17/h1-8H,9H2
InChIKeyJCZICJKAVWNBSF-UHFFFAOYSA-N
MW247.23 g/mol
LogP3.31
Rot. Bonds4

About 1-[(3-fluorophenoxy)methyl]-3-nitrobenzene

1-[(3-fluorophenoxy)methyl]-3-nitrobenzene (PubChem CID 60628017) has the molecular formula C13H10FNO3 and a molecular weight of 247.23 g/mol. Its IUPAC name is 1-[(3-fluorophenoxy)methyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
PubChem CID60628017
Molecular FormulaC13H10FNO3
Molecular Weight247.23 g/mol
Exact Mass247.06
IUPAC Name1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C13H10FNO3/c14-11-4-2-6-13(8-11)18-9-10-3-1-5-12(7-10)15(16)17/h1-8H,9H2
InChIKeyJCZICJKAVWNBSF-UHFFFAOYSA-N
XLogP3.31
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 53.31
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-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
CID 62193712
2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile
CID 78952676
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
[5-fluoro-3-(hydroxymethyl)-2-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 112788151

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenoxy)methyl]-3-nitrobenzene?
The IUPAC name of 1-[(3-fluorophenoxy)methyl]-3-nitrobenzene (CID 60628017) is 1-[(3-fluorophenoxy)methyl]-3-nitrobenzene.
What is the SMILES notation for 1-[(3-fluorophenoxy)methyl]-3-nitrobenzene?
The canonical SMILES for 1-[(3-fluorophenoxy)methyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(COc2cccc(F)c2)c1.
What is the InChIKey of 1-[(3-fluorophenoxy)methyl]-3-nitrobenzene?
The InChIKey is JCZICJKAVWNBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO3/c14-11-4-2-6-13(8-11)18-9-10-3-1-5-12(7-10)15(16)17/h1-8H,9H2.
What are the key properties of 1-[(3-fluorophenoxy)methyl]-3-nitrobenzene?
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene has a molecular weight of 247.23 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenoxy)methyl]-3-nitrobenzene is sourced from PubChem (CID 60628017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).