4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile

C8H2F3N3O4 — CID 88847883

IUPAC4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile
SMILESN#Cc1c([N+](=O)[O-])cc(C(F)F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H2F3N3O4/c9-6-3(8(10)11)1-5(13(15)16)4(2-12)7(6)14(17)18/h1,8H
InChIKeyPYZPRCHTSUYNFU-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.45
Rot. Bonds3

About 4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile

4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile (PubChem CID 88847883) has the molecular formula C8H2F3N3O4 and a molecular weight of 261.12 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile
PubChem CID88847883
Molecular FormulaC8H2F3N3O4
Molecular Weight261.12 g/mol
Exact Mass261.00
IUPAC Name4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile
SMILESN#Cc1c([N+](=O)[O-])cc(C(F)F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H2F3N3O4/c9-6-3(8(10)11)1-5(13(15)16)4(2-12)7(6)14(17)18/h1,8H
InChIKeyPYZPRCHTSUYNFU-UHFFFAOYSA-N
XLogP2.45
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-bromo-1-(difluoromethyl)-2-fluoro-3-nitrobenzene
CID 131050884
6-(difluoromethyl)-2-methyl-4-nitropyridine-3-carbonitrile
CID 133107766
2,4-difluoro-6-nitrobenzonitrile
CID 119017167
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
2-cyano-6-(difluoromethyl)-3-nitrobenzoic acid
CID 119013505
2-fluoro-4-methyl-6-nitrobenzonitrile
CID 130981867
4-(difluoromethyl)-5-nitropyridine-2-carbonitrile
CID 118990774
2-(bromomethyl)-5-(difluoromethyl)-4-nitropyridine-3-carbonitrile
CID 130078579
4-cyano-5-(difluoromethyl)-3-nitropyridine-2-carboxamide
CID 118822344
4-cyano-5-(difluoromethyl)-3-nitropyridine-2-sulfonyl chloride
CID 118850099
6-chloro-4-(difluoromethyl)-3-nitropyridine-2-carbonitrile
CID 130071072
2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
CID 86662399

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile?
The IUPAC name of 4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile (CID 88847883) is 4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile.
What is the SMILES notation for 4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile?
The canonical SMILES for 4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile is N#Cc1c([N+](=O)[O-])cc(C(F)F)c(F)c1[N+](=O)[O-].
What is the InChIKey of 4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile?
The InChIKey is PYZPRCHTSUYNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F3N3O4/c9-6-3(8(10)11)1-5(13(15)16)4(2-12)7(6)14(17)18/h1,8H.
What are the key properties of 4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile?
4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile has a molecular weight of 261.12 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-fluoro-2,6-dinitrobenzonitrile is sourced from PubChem (CID 88847883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).