2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol

C4H6ClF2NO4 — CID 14071414

IUPAC2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol
SMILESO=[N+]([O-])C(CO)(CO)C(F)(F)Cl
InChIInChI=1S/C4H6ClF2NO4/c5-4(6,7)3(1-9,2-10)8(11)12/h9-10H,1-2H2
InChIKeyJQVHMTVGMHEMGS-UHFFFAOYSA-N
MW205.54 g/mol
LogP-0.18
Rot. Bonds4

About 2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol

2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol (PubChem CID 14071414) has the molecular formula C4H6ClF2NO4 and a molecular weight of 205.54 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol
PubChem CID14071414
Molecular FormulaC4H6ClF2NO4
Molecular Weight205.54 g/mol
Exact Mass205.00
IUPAC Name2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol
SMILESO=[N+]([O-])C(CO)(CO)C(F)(F)Cl
InChIInChI=1S/C4H6ClF2NO4/c5-4(6,7)3(1-9,2-10)8(11)12/h9-10H,1-2H2
InChIKeyJQVHMTVGMHEMGS-UHFFFAOYSA-N
XLogP-0.18
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.54
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol?
The IUPAC name of 2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol (CID 14071414) is 2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol?
The canonical SMILES for 2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol is O=[N+]([O-])C(CO)(CO)C(F)(F)Cl.
What is the InChIKey of 2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol?
The InChIKey is JQVHMTVGMHEMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClF2NO4/c5-4(6,7)3(1-9,2-10)8(11)12/h9-10H,1-2H2.
What are the key properties of 2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol?
2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol has a molecular weight of 205.54 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol is sourced from PubChem (CID 14071414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).