4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene

C14H10Cl2FNO3 — CID 107691373

IUPAC4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(CCl)cc2F)c(Cl)c1
InChIInChI=1S/C14H10Cl2FNO3/c15-7-9-1-4-14(13(17)5-9)21-8-10-2-3-11(18(19)20)6-12(10)16/h1-6H,7-8H2
InChIKeyMJEDYBQLKBMOFB-UHFFFAOYSA-N
MW330.14 g/mol
LogP4.71
Rot. Bonds5

About 4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene

4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene (PubChem CID 107691373) has the molecular formula C14H10Cl2FNO3 and a molecular weight of 330.14 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
PubChem CID107691373
Molecular FormulaC14H10Cl2FNO3
Molecular Weight330.14 g/mol
Exact Mass329.00
IUPAC Name4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
SMILESO=[N+]([O-])c1ccc(COc2ccc(CCl)cc2F)c(Cl)c1
InChIInChI=1S/C14H10Cl2FNO3/c15-7-9-1-4-14(13(17)5-9)21-8-10-2-3-11(18(19)20)6-12(10)16/h1-6H,7-8H2
InChIKeyMJEDYBQLKBMOFB-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

4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691777
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
CID 63565721
1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene
CID 114672979
2,4-dichloro-5-[(2-fluoro-4-nitrophenoxy)methyl]pyridine
CID 116519429
1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene
CID 107691151
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
1,4-dichloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]benzene
CID 107691124
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
4-(chloromethyl)-2-fluoro-1-(2-methoxy-5-nitrophenoxy)benzene
CID 61031938

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene?
The IUPAC name of 4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene (CID 107691373) is 4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene.
What is the SMILES notation for 4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene?
The canonical SMILES for 4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene is O=[N+]([O-])c1ccc(COc2ccc(CCl)cc2F)c(Cl)c1.
What is the InChIKey of 4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene?
The InChIKey is MJEDYBQLKBMOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO3/c15-7-9-1-4-14(13(17)5-9)21-8-10-2-3-11(18(19)20)6-12(10)16/h1-6H,7-8H2.
What are the key properties of 4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene?
4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-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 4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene is sourced from PubChem (CID 107691373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).