(3S)-2-fluoro-3-nitrobutane

C4H8FNO2 — CID 126762385

IUPAC(3S)-2-fluoro-3-nitrobutane
SMILESCC(F)[C@H](C)[N+](=O)[O-]
InChIInChI=1S/C4H8FNO2/c1-3(5)4(2)6(7)8/h3-4H,1-2H3/t3?,4-/m0/s1
InChIKeyVVBHNYABWAVRFU-BKLSDQPFSA-N
MW121.11 g/mol
LogP1.01
Rot. Bonds2

About (3S)-2-fluoro-3-nitrobutane

(3S)-2-fluoro-3-nitrobutane (PubChem CID 126762385) has the molecular formula C4H8FNO2 and a molecular weight of 121.11 g/mol. Its IUPAC name is (3S)-2-fluoro-3-nitrobutane.

Molecular Properties

Compound Name(3S)-2-fluoro-3-nitrobutane
PubChem CID126762385
Molecular FormulaC4H8FNO2
Molecular Weight121.11 g/mol
Exact Mass121.05
IUPAC Name(3S)-2-fluoro-3-nitrobutane
SMILESCC(F)[C@H](C)[N+](=O)[O-]
InChIInChI=1S/C4H8FNO2/c1-3(5)4(2)6(7)8/h3-4H,1-2H3/t3?,4-/m0/s1
InChIKeyVVBHNYABWAVRFU-BKLSDQPFSA-N
XLogP1.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.11
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-2-fluoro-3-nitrobutane 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 (3S)-2-fluoro-3-nitrobutane?
The IUPAC name of (3S)-2-fluoro-3-nitrobutane (CID 126762385) is (3S)-2-fluoro-3-nitrobutane.
What is the SMILES notation for (3S)-2-fluoro-3-nitrobutane?
The canonical SMILES for (3S)-2-fluoro-3-nitrobutane is CC(F)[C@H](C)[N+](=O)[O-].
What is the InChIKey of (3S)-2-fluoro-3-nitrobutane?
The InChIKey is VVBHNYABWAVRFU-BKLSDQPFSA-N. The full InChI is InChI=1S/C4H8FNO2/c1-3(5)4(2)6(7)8/h3-4H,1-2H3/t3?,4-/m0/s1.
What are the key properties of (3S)-2-fluoro-3-nitrobutane?
(3S)-2-fluoro-3-nitrobutane has a molecular weight of 121.11 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-fluoro-3-nitrobutane is sourced from PubChem (CID 126762385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).