1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene

C14H12FNO5 — CID 80752219

IUPAC1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
SMILESCOc1cc(OC)cc(Oc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12FNO5/c1-19-11-6-12(20-2)8-14(7-11)21-13-4-9(15)3-10(5-13)16(17)18/h3-8H,1-2H3
InChIKeyXBNHWEBILVPMQK-UHFFFAOYSA-N
MW293.25 g/mol
LogP3.54
Rot. Bonds5

About 1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene

1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene (PubChem CID 80752219) has the molecular formula C14H12FNO5 and a molecular weight of 293.25 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
PubChem CID80752219
Molecular FormulaC14H12FNO5
Molecular Weight293.25 g/mol
Exact Mass293.07
IUPAC Name1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
SMILESCOc1cc(OC)cc(Oc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H12FNO5/c1-19-11-6-12(20-2)8-14(7-11)21-13-4-9(15)3-10(5-13)16(17)18/h3-8H,1-2H3
InChIKeyXBNHWEBILVPMQK-UHFFFAOYSA-N
XLogP3.54
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline
CID 80752662
2-chloro-5-(3-fluoro-5-nitrophenoxy)-1,3-dimethylbenzene
CID 80751937
1-fluoro-3-(3-methylphenoxy)-5-nitrobenzene
CID 80752789
1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene
CID 80752391
2-fluoro-4-(3-fluoro-5-nitrophenoxy)benzonitrile
CID 80752891
1-(3-chlorophenoxy)-3-fluoro-5-nitrobenzene
CID 80753305
1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
CID 166074049
1-chloro-2-ethyl-4-(3-fluoro-5-nitrophenoxy)benzene
CID 80752060
3-(3,5-difluorophenoxy)-N-ethyl-5-nitroaniline
CID 80880134
1-(3-fluoro-5-nitrophenoxy)-2,4-dimethylbenzene
CID 80752885
2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine
CID 80742831
1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 80753064

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene?
The IUPAC name of 1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene (CID 80752219) is 1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene?
The canonical SMILES for 1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene is COc1cc(OC)cc(Oc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene?
The InChIKey is XBNHWEBILVPMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO5/c1-19-11-6-12(20-2)8-14(7-11)21-13-4-9(15)3-10(5-13)16(17)18/h3-8H,1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene?
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene has a molecular weight of 293.25 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene is sourced from PubChem (CID 80752219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).