2-fluoro-1,2,2-trinitroethanol

C2H2FN3O7 — CID 87384308

IUPAC2-fluoro-1,2,2-trinitroethanol
SMILESO=[N+]([O-])C(O)C(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2H2FN3O7/c3-2(5(10)11,6(12)13)1(7)4(8)9/h1,7H
InChIKeyRKUCVKYUHMEHNO-UHFFFAOYSA-N
MW199.05 g/mol
LogP-1.24
Rot. Bonds4

About 2-fluoro-1,2,2-trinitroethanol

2-fluoro-1,2,2-trinitroethanol (PubChem CID 87384308) has the molecular formula C2H2FN3O7 and a molecular weight of 199.05 g/mol. Its IUPAC name is 2-fluoro-1,2,2-trinitroethanol.

Molecular Properties

Compound Name2-fluoro-1,2,2-trinitroethanol
PubChem CID87384308
Molecular FormulaC2H2FN3O7
Molecular Weight199.05 g/mol
Exact Mass198.99
IUPAC Name2-fluoro-1,2,2-trinitroethanol
SMILESO=[N+]([O-])C(O)C(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C2H2FN3O7/c3-2(5(10)11,6(12)13)1(7)4(8)9/h1,7H
InChIKeyRKUCVKYUHMEHNO-UHFFFAOYSA-N
XLogP-1.24
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178
1,2-dinitropropane-1,2,3-triol
CID 22563653
5-fluoro-2,2,5,5-tetranitropentane-1,4-diol
CID 57256619
2-methoxy-1,2,2-trinitroethanol
CID 175791015
2-fluoro-2-nitropropane-1,3-diol
CID 12683274
1-fluoro-1-nitroethanol
CID 19069852
2-fluoro-3-hydroxy-2-nitrobutanamide
CID 141076590
1-fluoro-2,2-dinitroethanol
CID 19745564
3-[(2-fluoro-2,2-dinitroethyl)amino]propane-1,2-diol
CID 134897381
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
bis(2,2,2-trifluoroethyl)azanium nitrate
CID 19368999
2-nitropropane-1,1,2-triol
CID 174858439

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,2,2-trinitroethanol?
The IUPAC name of 2-fluoro-1,2,2-trinitroethanol (CID 87384308) is 2-fluoro-1,2,2-trinitroethanol.
What is the SMILES notation for 2-fluoro-1,2,2-trinitroethanol?
The canonical SMILES for 2-fluoro-1,2,2-trinitroethanol is O=[N+]([O-])C(O)C(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-fluoro-1,2,2-trinitroethanol?
The InChIKey is RKUCVKYUHMEHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2FN3O7/c3-2(5(10)11,6(12)13)1(7)4(8)9/h1,7H.
What are the key properties of 2-fluoro-1,2,2-trinitroethanol?
2-fluoro-1,2,2-trinitroethanol has a molecular weight of 199.05 g/mol, XLogP of -1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,2,2-trinitroethanol is sourced from PubChem (CID 87384308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).