1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene

C7H3F2N3O7 — CID 156781036

IUPAC1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
SMILESCOc1c([N+](=O)[O-])c(F)c([N+](=O)[O-])c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H3F2N3O7/c1-19-7-5(11(15)16)2(8)4(10(13)14)3(9)6(7)12(17)18/h1H3
InChIKeyCVSZSBLMNDIVPA-UHFFFAOYSA-N
MW279.11 g/mol
LogP1.70
Rot. Bonds4

About 1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene

1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene (PubChem CID 156781036) has the molecular formula C7H3F2N3O7 and a molecular weight of 279.11 g/mol. Its IUPAC name is 1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene.

Molecular Properties

Compound Name1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
PubChem CID156781036
Molecular FormulaC7H3F2N3O7
Molecular Weight279.11 g/mol
Exact Mass278.99
IUPAC Name1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
SMILESCOc1c([N+](=O)[O-])c(F)c([N+](=O)[O-])c(F)c1[N+](=O)[O-]
InChIInChI=1S/C7H3F2N3O7/c1-19-7-5(11(15)16)2(8)4(10(13)14)3(9)6(7)12(17)18/h1H3
InChIKeyCVSZSBLMNDIVPA-UHFFFAOYSA-N
XLogP1.70
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
3,5-dimethoxy-2,4,6-trinitrophenol
CID 87251966
2,3,6-trifluoro-4-methoxy-5-nitrobenzoic acid
CID 174494809
1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
CID 170434827
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
1,2,3-trimethoxy-4,5,6-trinitrobenzene
CID 15386969
(4-fluoro-2,5-dimethoxy-6-methyl-3-nitrophenyl) methanesulfonate
CID 174648504
3,5-difluoro-2-methoxy-4-nitroaniline
CID 138109611
3,4-difluoro-2-methoxy-5-nitroaniline
CID 118913135
1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 91872104
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene
CID 625283

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene?
The IUPAC name of 1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene (CID 156781036) is 1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene.
What is the SMILES notation for 1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene?
The canonical SMILES for 1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene is COc1c([N+](=O)[O-])c(F)c([N+](=O)[O-])c(F)c1[N+](=O)[O-].
What is the InChIKey of 1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene?
The InChIKey is CVSZSBLMNDIVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2N3O7/c1-19-7-5(11(15)16)2(8)4(10(13)14)3(9)6(7)12(17)18/h1H3.
What are the key properties of 1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene?
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene has a molecular weight of 279.11 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene is sourced from PubChem (CID 156781036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).