2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene

C14H10ClF2NO3 — CID 114930597

IUPAC2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene
SMILESO=[N+]([O-])c1ccc(OCc2c(F)cccc2F)c(CCl)c1
InChIInChI=1S/C14H10ClF2NO3/c15-7-9-6-10(18(19)20)4-5-14(9)21-8-11-12(16)2-1-3-13(11)17/h1-6H,7-8H2
InChIKeyDPURFQUIIGAFSZ-UHFFFAOYSA-N
MW313.69 g/mol
LogP4.19
Rot. Bonds5

About 2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene

2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene (PubChem CID 114930597) has the molecular formula C14H10ClF2NO3 and a molecular weight of 313.69 g/mol. Its IUPAC name is 2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene
PubChem CID114930597
Molecular FormulaC14H10ClF2NO3
Molecular Weight313.69 g/mol
Exact Mass313.03
IUPAC Name2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene
SMILESO=[N+]([O-])c1ccc(OCc2c(F)cccc2F)c(CCl)c1
InChIInChI=1S/C14H10ClF2NO3/c15-7-9-6-10(18(19)20)4-5-14(9)21-8-11-12(16)2-1-3-13(11)17/h1-6H,7-8H2
InChIKeyDPURFQUIIGAFSZ-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

2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]-4-nitrobenzene
CID 43473008
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
[2-[(2,6-dichlorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 60889382
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
1-chloro-2-(chloromethyl)-3-(2-fluoro-4-nitrophenoxy)benzene
CID 63566971
[2-[(5-chloro-2-fluorophenyl)methoxy]-5-nitrophenyl]methanamine
CID 103046384
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
2-(chloromethyl)-4-methyl-1-[(4-nitrophenyl)methoxy]benzene
CID 63325775
2-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841
2-[[2-(chloromethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
CID 43443680

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene?
The IUPAC name of 2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene (CID 114930597) is 2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene is O=[N+]([O-])c1ccc(OCc2c(F)cccc2F)c(CCl)c1.
What is the InChIKey of 2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene?
The InChIKey is DPURFQUIIGAFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO3/c15-7-9-6-10(18(19)20)4-5-14(9)21-8-11-12(16)2-1-3-13(11)17/h1-6H,7-8H2.
What are the key properties of 2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene?
2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene 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 2-[[2-(chloromethyl)-4-nitrophenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 114930597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).