1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene

C14H10Cl2FNO3 — CID 107882569

IUPAC1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1OCc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H10Cl2FNO3/c15-7-9-2-4-14(13(6-9)18(19)20)21-8-10-1-3-11(16)12(17)5-10/h1-6H,7-8H2
InChIKeyZXBGBQAJRYHWDA-UHFFFAOYSA-N
MW330.14 g/mol
LogP4.71
Rot. Bonds5

About 1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene

1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene (PubChem CID 107882569) has the molecular formula C14H10Cl2FNO3 and a molecular weight of 330.14 g/mol. Its IUPAC name is 1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
PubChem CID107882569
Molecular FormulaC14H10Cl2FNO3
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1OCc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H10Cl2FNO3/c15-7-9-2-4-14(13(6-9)18(19)20)21-8-10-1-3-11(16)12(17)5-10/h1-6H,7-8H2
InChIKeyZXBGBQAJRYHWDA-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-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene
CID 65316735
4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
CID 43137783
1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene
CID 107691151
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanol
CID 82917501
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
4-chloro-1-[(3-fluorophenyl)methoxy]-2-nitrobenzene
CID 52891645
1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene
CID 43350426
4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691373

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene (CID 107882569) is 1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene is O=[N+]([O-])c1cc(CCl)ccc1OCc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene?
The InChIKey is ZXBGBQAJRYHWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO3/c15-7-9-2-4-14(13(6-9)18(19)20)21-8-10-1-3-11(16)12(17)5-10/h1-6H,7-8H2.
What are the key properties of 1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene?
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene 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-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene is sourced from PubChem (CID 107882569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).