butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene

C10H10F3NO2 — CID 174769913

IUPACbutanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESCCCC(=O)O.Fc1c2cc(c(F)c1F)N2
InChIInChI=1S/C6H2F3N.C4H8O2/c7-4-2-1-3(10-2)5(8)6(4)9;1-2-3-4(5)6/h1,10H;2-3H2,1H3,(H,5,6)
InChIKeySQKUWWOGCJPBGA-UHFFFAOYSA-N
MW233.19 g/mol
LogP3.03
Rot. Bonds2

About butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene

butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene (PubChem CID 174769913) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene.

Molecular Properties

Compound Namebutanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene
PubChem CID174769913
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Namebutanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene
SMILESCCCC(=O)O.Fc1c2cc(c(F)c1F)N2
InChIInChI=1S/C6H2F3N.C4H8O2/c7-4-2-1-3(10-2)5(8)6(4)9;1-2-3-4(5)6/h1,10H;2-3H2,1H3,(H,5,6)
InChIKeySQKUWWOGCJPBGA-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene?
The IUPAC name of butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene (CID 174769913) is butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene.
What is the SMILES notation for butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene?
The canonical SMILES for butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene is CCCC(=O)O.Fc1c2cc(c(F)c1F)N2.
What is the InChIKey of butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene?
The InChIKey is SQKUWWOGCJPBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3N.C4H8O2/c7-4-2-1-3(10-2)5(8)6(4)9;1-2-3-4(5)6/h1,10H;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene?
butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene has a molecular weight of 233.19 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2,3,4-trifluoro-6-azabicyclo[3.1.1]hepta-1(7),2,4-triene is sourced from PubChem (CID 174769913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).