1-chloro-1,1-difluoro-2-nitroethane

C2H2ClF2NO2 — CID 13345479

IUPAC1-chloro-1,1-difluoro-2-nitroethane
SMILESO=[N+]([O-])CC(F)(F)Cl
InChIInChI=1S/C2H2ClF2NO2/c3-2(4,5)1-6(7)8/h1H2
InChIKeyHBNGFHGVRANAEJ-UHFFFAOYSA-N
MW145.49 g/mol
LogP1.09
Rot. Bonds2

About 1-chloro-1,1-difluoro-2-nitroethane

1-chloro-1,1-difluoro-2-nitroethane (PubChem CID 13345479) has the molecular formula C2H2ClF2NO2 and a molecular weight of 145.49 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-2-nitroethane.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-2-nitroethane
PubChem CID13345479
Molecular FormulaC2H2ClF2NO2
Molecular Weight145.49 g/mol
Exact Mass144.97
IUPAC Name1-chloro-1,1-difluoro-2-nitroethane
SMILESO=[N+]([O-])CC(F)(F)Cl
InChIInChI=1S/C2H2ClF2NO2/c3-2(4,5)1-6(7)8/h1H2
InChIKeyHBNGFHGVRANAEJ-UHFFFAOYSA-N
XLogP1.09
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.49
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-2-nitroethane?
The IUPAC name of 1-chloro-1,1-difluoro-2-nitroethane (CID 13345479) is 1-chloro-1,1-difluoro-2-nitroethane.
What is the SMILES notation for 1-chloro-1,1-difluoro-2-nitroethane?
The canonical SMILES for 1-chloro-1,1-difluoro-2-nitroethane is O=[N+]([O-])CC(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-2-nitroethane?
The InChIKey is HBNGFHGVRANAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2ClF2NO2/c3-2(4,5)1-6(7)8/h1H2.
What are the key properties of 1-chloro-1,1-difluoro-2-nitroethane?
1-chloro-1,1-difluoro-2-nitroethane has a molecular weight of 145.49 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-2-nitroethane is sourced from PubChem (CID 13345479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).