N-(2-fluoro-2,2-dinitroethyl)propan-2-amine

C5H10FN3O4 — CID 134883190

IUPACN-(2-fluoro-2,2-dinitroethyl)propan-2-amine
SMILESCC(C)NCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H10FN3O4/c1-4(2)7-3-5(6,8(10)11)9(12)13/h4,7H,3H2,1-2H3
InChIKeyHIQDDTOLWBPVKW-UHFFFAOYSA-N
MW195.15 g/mol
LogP0.16
Rot. Bonds5

About N-(2-fluoro-2,2-dinitroethyl)propan-2-amine

N-(2-fluoro-2,2-dinitroethyl)propan-2-amine (PubChem CID 134883190) has the molecular formula C5H10FN3O4 and a molecular weight of 195.15 g/mol. Its IUPAC name is N-(2-fluoro-2,2-dinitroethyl)propan-2-amine.

Molecular Properties

Compound NameN-(2-fluoro-2,2-dinitroethyl)propan-2-amine
PubChem CID134883190
Molecular FormulaC5H10FN3O4
Molecular Weight195.15 g/mol
Exact Mass195.07
IUPAC NameN-(2-fluoro-2,2-dinitroethyl)propan-2-amine
SMILESCC(C)NCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H10FN3O4/c1-4(2)7-3-5(6,8(10)11)9(12)13/h4,7H,3H2,1-2H3
InChIKeyHIQDDTOLWBPVKW-UHFFFAOYSA-N
XLogP0.16
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-fluoro-2,2-dinitroethyl)propan-2-amine 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 N-(2-fluoro-2,2-dinitroethyl)propan-2-amine?
The IUPAC name of N-(2-fluoro-2,2-dinitroethyl)propan-2-amine (CID 134883190) is N-(2-fluoro-2,2-dinitroethyl)propan-2-amine.
What is the SMILES notation for N-(2-fluoro-2,2-dinitroethyl)propan-2-amine?
The canonical SMILES for N-(2-fluoro-2,2-dinitroethyl)propan-2-amine is CC(C)NCC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2-fluoro-2,2-dinitroethyl)propan-2-amine?
The InChIKey is HIQDDTOLWBPVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10FN3O4/c1-4(2)7-3-5(6,8(10)11)9(12)13/h4,7H,3H2,1-2H3.
What are the key properties of N-(2-fluoro-2,2-dinitroethyl)propan-2-amine?
N-(2-fluoro-2,2-dinitroethyl)propan-2-amine has a molecular weight of 195.15 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-2,2-dinitroethyl)propan-2-amine is sourced from PubChem (CID 134883190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).