[5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide

C11H16BF3NO- — CID 82928757

IUPAC[5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide
SMILESCCC(CC)COc1cncc([B-](F)(F)F)c1
InChIInChI=1S/C11H16BF3NO/c1-3-9(4-2)8-17-11-5-10(6-16-7-11)12(13,14)15/h5-7,9H,3-4,8H2,1-2H3/q-1
InChIKeyKIHFLUHHUDIZQL-UHFFFAOYSA-N
MW246.06 g/mol
LogP2.95
Rot. Bonds6

About [5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide

[5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide (PubChem CID 82928757) has the molecular formula C11H16BF3NO- and a molecular weight of 246.06 g/mol. Its IUPAC name is [5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide.

Molecular Properties

Compound Name[5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide
PubChem CID82928757
Molecular FormulaC11H16BF3NO-
Molecular Weight246.06 g/mol
Exact Mass246.13
IUPAC Name[5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide
SMILESCCC(CC)COc1cncc([B-](F)(F)F)c1
InChIInChI=1S/C11H16BF3NO/c1-3-9(4-2)8-17-11-5-10(6-16-7-11)12(13,14)15/h5-7,9H,3-4,8H2,1-2H3/q-1
InChIKeyKIHFLUHHUDIZQL-UHFFFAOYSA-N
XLogP2.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-ethylbutoxy)phenyl]-trifluoroboranuide
CID 82929384
potassium [5-(3-ethylsulfonylpropoxy)-3-pyridinyl]-trifluoroboranuide
CID 65098285
[5-(2-tert-butylsulfonylethoxy)-3-pyridinyl]-trifluoroboranuide
CID 106726781
3-(2,2-difluoroethoxy)-5-ethoxypyridine
CID 150828183
1,3-bis(2-ethylbutoxy)benzene
CID 118415236
potassium [5-[(5-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
CID 103047106
[5-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]-trifluoroboranuide
CID 114850492
1-[(5-propan-2-yl-3-pyridinyl)oxy]butan-2-amine
CID 59849562
3-tert-butyl-5-(2,2-difluoroethoxy)pyridine
CID 167245615
potassium [5-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]-trifluoroboranuide
CID 64738992
2-[(5-bromo-3-pyridinyl)oxymethyl]pentane-1-sulfonamide
CID 65013023
1-(chloromethyl)-4-(2-ethylbutoxy)benzene
CID 82928128

Frequently Asked Questions

What is the IUPAC name of [5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide?
The IUPAC name of [5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide (CID 82928757) is [5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide.
What is the SMILES notation for [5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide?
The canonical SMILES for [5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide is CCC(CC)COc1cncc([B-](F)(F)F)c1.
What is the InChIKey of [5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide?
The InChIKey is KIHFLUHHUDIZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BF3NO/c1-3-9(4-2)8-17-11-5-10(6-16-7-11)12(13,14)15/h5-7,9H,3-4,8H2,1-2H3/q-1.
What are the key properties of [5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide?
[5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide has a molecular weight of 246.06 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide is sourced from PubChem (CID 82928757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).