2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane

C11H11F2NO4 — CID 162753158

IUPAC2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane
SMILESCC(F)(F)c1ccc(C2OCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11F2NO4/c1-11(12,13)7-2-3-8(9(6-7)14(15)16)10-17-4-5-18-10/h2-3,6,10H,4-5H2,1H3
InChIKeyRNWVJWKQBYXYOD-UHFFFAOYSA-N
MW259.21 g/mol
LogP2.75
Rot. Bonds3

About 2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane

2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane (PubChem CID 162753158) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane
PubChem CID162753158
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane
SMILESCC(F)(F)c1ccc(C2OCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11F2NO4/c1-11(12,13)7-2-3-8(9(6-7)14(15)16)10-17-4-5-18-10/h2-3,6,10H,4-5H2,1H3
InChIKeyRNWVJWKQBYXYOD-UHFFFAOYSA-N
XLogP2.75
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 154828530
2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
CID 125483526
2-[4-(2-bromo-5-methoxyphenoxy)-2-nitrophenyl]-1,3-dioxolane
CID 177352354
3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 106695226
4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 153492769
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824
2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane
CID 139702515
4-tert-butyl-2-nitrophenolate
CID 101202828
2-(2,6-difluoro-3-nitrophenyl)-1,3-dioxolane
CID 118095403
3,6-ditert-butyl-1-nitronaphthalene
CID 640604
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane?
The IUPAC name of 2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane (CID 162753158) is 2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane is CC(F)(F)c1ccc(C2OCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane?
The InChIKey is RNWVJWKQBYXYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-11(12,13)7-2-3-8(9(6-7)14(15)16)10-17-4-5-18-10/h2-3,6,10H,4-5H2,1H3.
What are the key properties of 2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane?
2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane has a molecular weight of 259.21 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane is sourced from PubChem (CID 162753158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).