4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile

C6H7F3N2O4 — CID 162609219

IUPAC4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile
SMILESCOC(OC)(C(C#N)[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C6H7F3N2O4/c1-14-5(15-2,6(7,8)9)4(3-10)11(12)13/h4H,1-2H3
InChIKeyNSRBFQAVEIGLIU-UHFFFAOYSA-N
MW228.13 g/mol
LogP0.71
Rot. Bonds4

About 4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile

4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile (PubChem CID 162609219) has the molecular formula C6H7F3N2O4 and a molecular weight of 228.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile
PubChem CID162609219
Molecular FormulaC6H7F3N2O4
Molecular Weight228.13 g/mol
Exact Mass228.04
IUPAC Name4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile
SMILESCOC(OC)(C(C#N)[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C6H7F3N2O4/c1-14-5(15-2,6(7,8)9)4(3-10)11(12)13/h4H,1-2H3
InChIKeyNSRBFQAVEIGLIU-UHFFFAOYSA-N
XLogP0.71
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile?
The IUPAC name of 4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile (CID 162609219) is 4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile is COC(OC)(C(C#N)[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile?
The InChIKey is NSRBFQAVEIGLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O4/c1-14-5(15-2,6(7,8)9)4(3-10)11(12)13/h4H,1-2H3.
What are the key properties of 4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile?
4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile has a molecular weight of 228.13 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3,3-dimethoxy-2-nitrobutanenitrile is sourced from PubChem (CID 162609219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).