1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene

C14H10Cl2FNO3 — CID 107691151

IUPAC1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1COc1ccc(CCl)cc1F
InChIInChI=1S/C14H10Cl2FNO3/c15-7-9-4-5-14(12(17)6-9)21-8-10-11(16)2-1-3-13(10)18(19)20/h1-6H,7-8H2
InChIKeyNHRJJGXOJWFVKF-UHFFFAOYSA-N
MW330.14 g/mol
LogP4.71
Rot. Bonds5

About 1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene

1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene (PubChem CID 107691151) has the molecular formula C14H10Cl2FNO3 and a molecular weight of 330.14 g/mol. Its IUPAC name is 1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene
PubChem CID107691151
Molecular FormulaC14H10Cl2FNO3
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1COc1ccc(CCl)cc1F
InChIInChI=1S/C14H10Cl2FNO3/c15-7-9-4-5-14(12(17)6-9)21-8-10-11(16)2-1-3-13(10)18(19)20/h1-6H,7-8H2
InChIKeyNHRJJGXOJWFVKF-UHFFFAOYSA-N
XLogP4.71
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546
1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-fluorobenzene
CID 107691104
1-chloro-2-[(2-fluoro-5-methylphenoxy)methyl]-3-nitrobenzene
CID 64854337
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691373
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 63746153
[3-[(2-chloro-6-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 62116426
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene
CID 83232062
4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile
CID 114322777
1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene
CID 115956582

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene?
The IUPAC name of 1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene (CID 107691151) is 1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene?
The canonical SMILES for 1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(Cl)c1COc1ccc(CCl)cc1F.
What is the InChIKey of 1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene?
The InChIKey is NHRJJGXOJWFVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO3/c15-7-9-4-5-14(12(17)6-9)21-8-10-11(16)2-1-3-13(10)18(19)20/h1-6H,7-8H2.
What are the key properties of 1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene?
1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene has a molecular weight of 330.14 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene is sourced from PubChem (CID 107691151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).