1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene

C14H11F2NO4 — CID 166073962

IUPAC1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene
SMILESCOc1c(F)cc(COc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F2NO4/c1-20-14-12(16)5-9(6-13(14)17(18)19)8-21-11-4-2-3-10(15)7-11/h2-7H,8H2,1H3
InChIKeySHFUDAGBBKJFCI-UHFFFAOYSA-N
MW295.24 g/mol
LogP3.46
Rot. Bonds5

About 1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene

1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene (PubChem CID 166073962) has the molecular formula C14H11F2NO4 and a molecular weight of 295.24 g/mol. Its IUPAC name is 1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene
PubChem CID166073962
Molecular FormulaC14H11F2NO4
Molecular Weight295.24 g/mol
Exact Mass295.07
IUPAC Name1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene
SMILESCOc1c(F)cc(COc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11F2NO4/c1-20-14-12(16)5-9(6-13(14)17(18)19)8-21-11-4-2-3-10(15)7-11/h2-7H,8H2,1H3
InChIKeySHFUDAGBBKJFCI-UHFFFAOYSA-N
XLogP3.46
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 53.46
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

3-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxyaniline
CID 166073795
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
2-fluoro-4-[(3-fluorophenoxy)methyl]-1-methoxybenzene
CID 60628032
4-[(3-fluorophenyl)methoxy]-3-methoxy-5-nitrobenzaldehyde
CID 82057207
2-fluoro-4-[(3-fluoro-4-nitrophenoxy)methyl]-1-methoxybenzene
CID 78978484
1,5-difluoro-3-nitro-2-phenylmethoxybenzene
CID 68842689
4-[(3-fluoro-4-methoxy-5-nitrophenyl)methyl]-6-(5-fluoro-2-methoxyphenyl)pyrimidine
CID 158355686
N-(3,5-difluoro-4-methoxyphenyl)-3-nitropyridin-2-amine
CID 47059552
5-[(3-methoxyphenyl)methoxy]-2-nitroaniline
CID 106751925
N-[3-[(3-fluorophenyl)methoxy]phenyl]-2-(2-nitrophenyl)acetamide
CID 52702165

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene?
The IUPAC name of 1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene (CID 166073962) is 1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene.
What is the SMILES notation for 1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene?
The canonical SMILES for 1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene is COc1c(F)cc(COc2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene?
The InChIKey is SHFUDAGBBKJFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO4/c1-20-14-12(16)5-9(6-13(14)17(18)19)8-21-11-4-2-3-10(15)7-11/h2-7H,8H2,1H3.
What are the key properties of 1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene?
1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene has a molecular weight of 295.24 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-[(3-fluorophenoxy)methyl]-2-methoxy-3-nitrobenzene is sourced from PubChem (CID 166073962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).