potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride

C18H28BF3KNO3 — CID 160636547

IUPACpotassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride
SMILESC.C.C=CCB(F)F.C=CCC(N)c1ccco1.O=Cc1ccco1.[F-].[K+]
InChIInChI=1S/C8H11NO.C5H4O2.C3H5BF2.2CH4.FH.K/c1-2-4-7(9)8-5-3-6-10-8;6-4-5-2-1-3-7-5;1-2-3-4(5)6;;;;/h2-3,5-7H,1,4,9H2;1-4H;2H,1,3H2;2*1H4;1H;/q;;;;;;+1/p-1
InChIKeyAOKHPRJBCMMCNO-UHFFFAOYSA-M
MW413.33 g/mol
LogP-0.17
Rot. Bonds6

About potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride

potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride (PubChem CID 160636547) has the molecular formula C18H28BF3KNO3 and a molecular weight of 413.33 g/mol. Its IUPAC name is potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride.

Molecular Properties

Compound Namepotassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride
PubChem CID160636547
Molecular FormulaC18H28BF3KNO3
Molecular Weight413.33 g/mol
Exact Mass413.18
IUPAC Namepotassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride
SMILESC.C.C=CCB(F)F.C=CCC(N)c1ccco1.O=Cc1ccco1.[F-].[K+]
InChIInChI=1S/C8H11NO.C5H4O2.C3H5BF2.2CH4.FH.K/c1-2-4-7(9)8-5-3-6-10-8;6-4-5-2-1-3-7-5;1-2-3-4(5)6;;;;/h2-3,5-7H,1,4,9H2;1-4H;2H,1,3H2;2*1H4;1H;/q;;;;;;+1/p-1
InChIKeyAOKHPRJBCMMCNO-UHFFFAOYSA-M
XLogP-0.17
TPSA69.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride?
The IUPAC name of potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride (CID 160636547) is potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride.
What is the SMILES notation for potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride?
The canonical SMILES for potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride is C.C.C=CCB(F)F.C=CCC(N)c1ccco1.O=Cc1ccco1.[F-].[K+].
What is the InChIKey of potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride?
The InChIKey is AOKHPRJBCMMCNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO.C5H4O2.C3H5BF2.2CH4.FH.K/c1-2-4-7(9)8-5-3-6-10-8;6-4-5-2-1-3-7-5;1-2-3-4(5)6;;;;/h2-3,5-7H,1,4,9H2;1-4H;2H,1,3H2;2*1H4;1H;/q;;;;;;+1/p-1.
What are the key properties of potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride?
potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride has a molecular weight of 413.33 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;difluoro(prop-2-enyl)borane;furan-2-carbaldehyde;1-(furan-2-yl)but-3-en-1-amine;methane;fluoride is sourced from PubChem (CID 160636547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).