1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene

C14H12FNO4 — CID 80752391

IUPAC1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene
SMILESCOCc1cccc(Oc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12FNO4/c1-19-9-10-3-2-4-13(5-10)20-14-7-11(15)6-12(8-14)16(17)18/h2-8H,9H2,1H3
InChIKeyCYZQJLLZMLUYGV-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.67
Rot. Bonds5

About 1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene

1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene (PubChem CID 80752391) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene
PubChem CID80752391
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene
SMILESCOCc1cccc(Oc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12FNO4/c1-19-9-10-3-2-4-13(5-10)20-14-7-11(15)6-12(8-14)16(17)18/h2-8H,9H2,1H3
InChIKeyCYZQJLLZMLUYGV-UHFFFAOYSA-N
XLogP3.67
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.67
H-Bond Donors ≤ 50
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

1-fluoro-3-(3-methylphenoxy)-5-nitrobenzene
CID 80752789
1-(3-chlorophenoxy)-3-fluoro-5-nitrobenzene
CID 80753305
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
1-[3-(3-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486509
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
CID 115501554
1-chloro-2-ethyl-4-(3-fluoro-5-nitrophenoxy)benzene
CID 80752060
3-(3-fluorophenoxy)-5-nitro-N-propylaniline
CID 80865059
1-(iodomethyl)-3-(3-nitrophenoxy)benzene
CID 166790575
1-bromo-3-[3-(chloromethyl)phenoxy]-5-nitrobenzene
CID 103588938
1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 80753064
3-fluoro-5-(3-nitrophenoxy)benzonitrile
CID 102818009

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene?
The IUPAC name of 1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene (CID 80752391) is 1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene.
What is the SMILES notation for 1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene?
The canonical SMILES for 1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene is COCc1cccc(Oc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene?
The InChIKey is CYZQJLLZMLUYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4/c1-19-9-10-3-2-4-13(5-10)20-14-7-11(15)6-12(8-14)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene?
1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene has a molecular weight of 277.25 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene is sourced from PubChem (CID 80752391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).