1-fluoro-1-nitroethanol

C2H4FNO3 — CID 19069852

IUPAC1-fluoro-1-nitroethanol
SMILESCC(O)(F)[N+](=O)[O-]
InChIInChI=1S/C2H4FNO3/c1-2(3,5)4(6)7/h5H,1H3
InChIKeyZGXKPWZTOPXEAX-UHFFFAOYSA-N
MW109.06 g/mol
LogP-0.10
Rot. Bonds1

About 1-fluoro-1-nitroethanol

1-fluoro-1-nitroethanol (PubChem CID 19069852) has the molecular formula C2H4FNO3 and a molecular weight of 109.06 g/mol. Its IUPAC name is 1-fluoro-1-nitroethanol.

Molecular Properties

Compound Name1-fluoro-1-nitroethanol
PubChem CID19069852
Molecular FormulaC2H4FNO3
Molecular Weight109.06 g/mol
Exact Mass109.02
IUPAC Name1-fluoro-1-nitroethanol
SMILESCC(O)(F)[N+](=O)[O-]
InChIInChI=1S/C2H4FNO3/c1-2(3,5)4(6)7/h5H,1H3
InChIKeyZGXKPWZTOPXEAX-UHFFFAOYSA-N
XLogP-0.10
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.06
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-1-nitroethanol?
The IUPAC name of 1-fluoro-1-nitroethanol (CID 19069852) is 1-fluoro-1-nitroethanol.
What is the SMILES notation for 1-fluoro-1-nitroethanol?
The canonical SMILES for 1-fluoro-1-nitroethanol is CC(O)(F)[N+](=O)[O-].
What is the InChIKey of 1-fluoro-1-nitroethanol?
The InChIKey is ZGXKPWZTOPXEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4FNO3/c1-2(3,5)4(6)7/h5H,1H3.
What are the key properties of 1-fluoro-1-nitroethanol?
1-fluoro-1-nitroethanol has a molecular weight of 109.06 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-1-nitroethanol is sourced from PubChem (CID 19069852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).