2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene

C8H6F3NO3 — CID 135743532

IUPAC2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene
SMILESCc1ccc(F)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO3/c1-4-2-3-5(9)7(15-8(10)11)6(4)12(13)14/h2-3,8H,1H3
InChIKeyUKUGTRPMSCTFDI-UHFFFAOYSA-N
MW221.13 g/mol
LogP2.64
Rot. Bonds3

About 2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene

2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene (PubChem CID 135743532) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene.

Molecular Properties

Compound Name2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene
PubChem CID135743532
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene
SMILESCc1ccc(F)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO3/c1-4-2-3-5(9)7(15-8(10)11)6(4)12(13)14/h2-3,8H,1H3
InChIKeyUKUGTRPMSCTFDI-UHFFFAOYSA-N
XLogP2.64
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-(difluoromethoxy)-4-methyl-3-nitrobenzene
CID 118811182
3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid
CID 171031948
1-bromo-2-(difluoromethoxy)-4-fluoro-3-nitrobenzene
CID 118841609
2-(difluoromethoxy)-4-fluoro-3-nitrobenzoic acid
CID 171031938
3-bromo-2-(difluoromethoxy)-1-fluoro-4-nitrobenzene
CID 118836001
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
3-chloro-2-(difluoromethoxy)-1-methyl-4-nitrobenzene
CID 134625946
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile
CID 171032334
1-[2-(difluoromethoxy)-3-methyl-6-nitrophenyl]ethanone
CID 171032231
3-fluoro-N,6-dimethyl-2-nitroaniline
CID 130936724
2-(3-fluoro-2-nitrophenoxy)-1,3,4-trimethylbenzene
CID 62663992

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene?
The IUPAC name of 2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene (CID 135743532) is 2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene.
What is the SMILES notation for 2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene?
The canonical SMILES for 2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene is Cc1ccc(F)c(OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of 2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene?
The InChIKey is UKUGTRPMSCTFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-4-2-3-5(9)7(15-8(10)11)6(4)12(13)14/h2-3,8H,1H3.
What are the key properties of 2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene?
2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene has a molecular weight of 221.13 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-1-fluoro-4-methyl-3-nitrobenzene is sourced from PubChem (CID 135743532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).