2-chloro-2-fluoro-1-nitropropane

C3H5ClFNO2 — CID 12921665

IUPAC2-chloro-2-fluoro-1-nitropropane
SMILESCC(F)(Cl)C[N+](=O)[O-]
InChIInChI=1S/C3H5ClFNO2/c1-3(4,5)2-6(7)8/h2H2,1H3
InChIKeyBZBFRSVNXVKYLW-UHFFFAOYSA-N
MW141.53 g/mol
LogP1.19
Rot. Bonds2

About 2-chloro-2-fluoro-1-nitropropane

2-chloro-2-fluoro-1-nitropropane (PubChem CID 12921665) has the molecular formula C3H5ClFNO2 and a molecular weight of 141.53 g/mol. Its IUPAC name is 2-chloro-2-fluoro-1-nitropropane.

Molecular Properties

Compound Name2-chloro-2-fluoro-1-nitropropane
PubChem CID12921665
Molecular FormulaC3H5ClFNO2
Molecular Weight141.53 g/mol
Exact Mass141.00
IUPAC Name2-chloro-2-fluoro-1-nitropropane
SMILESCC(F)(Cl)C[N+](=O)[O-]
InChIInChI=1S/C3H5ClFNO2/c1-3(4,5)2-6(7)8/h2H2,1H3
InChIKeyBZBFRSVNXVKYLW-UHFFFAOYSA-N
XLogP1.19
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.53
LogP ≤ 51.19
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 2-chloro-2-fluoro-1-nitropropane?
The IUPAC name of 2-chloro-2-fluoro-1-nitropropane (CID 12921665) is 2-chloro-2-fluoro-1-nitropropane.
What is the SMILES notation for 2-chloro-2-fluoro-1-nitropropane?
The canonical SMILES for 2-chloro-2-fluoro-1-nitropropane is CC(F)(Cl)C[N+](=O)[O-].
What is the InChIKey of 2-chloro-2-fluoro-1-nitropropane?
The InChIKey is BZBFRSVNXVKYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClFNO2/c1-3(4,5)2-6(7)8/h2H2,1H3.
What are the key properties of 2-chloro-2-fluoro-1-nitropropane?
2-chloro-2-fluoro-1-nitropropane has a molecular weight of 141.53 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoro-1-nitropropane is sourced from PubChem (CID 12921665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).