4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene

C13H9ClFNO3 — CID 54915517

IUPAC4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(CCl)cc2F)cc1
InChIInChI=1S/C13H9ClFNO3/c14-8-9-1-6-13(12(15)7-9)19-11-4-2-10(3-5-11)16(17)18/h1-7H,8H2
InChIKeyOMMOVFUWMDHBPC-UHFFFAOYSA-N
MW281.67 g/mol
LogP4.26
Rot. Bonds4

About 4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene

4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene (PubChem CID 54915517) has the molecular formula C13H9ClFNO3 and a molecular weight of 281.67 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
PubChem CID54915517
Molecular FormulaC13H9ClFNO3
Molecular Weight281.67 g/mol
Exact Mass281.03
IUPAC Name4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(CCl)cc2F)cc1
InChIInChI=1S/C13H9ClFNO3/c14-8-9-1-6-13(12(15)7-9)19-11-4-2-10(3-5-11)16(17)18/h1-7H,8H2
InChIKeyOMMOVFUWMDHBPC-UHFFFAOYSA-N
XLogP4.26
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 54.26
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-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 61032468
4-(chloromethyl)-2-fluoro-1-(2-methoxy-5-nitrophenoxy)benzene
CID 61031938
1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
CID 63565721
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
2-(chloromethyl)-4-fluoro-1-(4-nitrophenoxy)benzene
CID 54915564
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691373
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene?
The IUPAC name of 4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene (CID 54915517) is 4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene is O=[N+]([O-])c1ccc(Oc2ccc(CCl)cc2F)cc1.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene?
The InChIKey is OMMOVFUWMDHBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO3/c14-8-9-1-6-13(12(15)7-9)19-11-4-2-10(3-5-11)16(17)18/h1-7H,8H2.
What are the key properties of 4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene?
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene has a molecular weight of 281.67 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene is sourced from PubChem (CID 54915517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).