5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene

C14H10ClF2NO3 — CID 79881044

IUPAC5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1cccc(COc2c(F)cc(CCl)cc2F)c1
InChIInChI=1S/C14H10ClF2NO3/c15-7-10-5-12(16)14(13(17)6-10)21-8-9-2-1-3-11(4-9)18(19)20/h1-6H,7-8H2
InChIKeyFLBWOJYJRQCYIS-UHFFFAOYSA-N
MW313.69 g/mol
LogP4.19
Rot. Bonds5

About 5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene

5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene (PubChem CID 79881044) has the molecular formula C14H10ClF2NO3 and a molecular weight of 313.69 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene
PubChem CID79881044
Molecular FormulaC14H10ClF2NO3
Molecular Weight313.69 g/mol
Exact Mass313.03
IUPAC Name5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1cccc(COc2c(F)cc(CCl)cc2F)c1
InChIInChI=1S/C14H10ClF2NO3/c15-7-10-5-12(16)14(13(17)6-10)21-8-9-2-1-3-11(4-9)18(19)20/h1-6H,7-8H2
InChIKeyFLBWOJYJRQCYIS-UHFFFAOYSA-N
XLogP4.19
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 54.19
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

5-(chloromethyl)-1,3-difluoro-2-phenylmethoxybenzene
CID 79887883
[5-fluoro-3-(hydroxymethyl)-2-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 112788151
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
CID 79888660
5-(chloromethyl)-2-[(2,6-difluorophenyl)methoxy]-1,3-difluorobenzene
CID 114930615
2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile
CID 78952676
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
5-(chloromethyl)-1,3-difluoro-2-[(4-fluorophenyl)methoxy]benzene
CID 79888109
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
CID 112787351
3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde
CID 4518004

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene?
The IUPAC name of 5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene (CID 79881044) is 5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene?
The canonical SMILES for 5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1cccc(COc2c(F)cc(CCl)cc2F)c1.
What is the InChIKey of 5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene?
The InChIKey is FLBWOJYJRQCYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO3/c15-7-10-5-12(16)14(13(17)6-10)21-8-9-2-1-3-11(4-9)18(19)20/h1-6H,7-8H2.
What are the key properties of 5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene?
5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene has a molecular weight of 313.69 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 79881044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).