(E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile

C7H6BF6N — CID 100940212

IUPAC(E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile
SMILESC/C=C/C(C#N)B(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6BF6N/c1-2-3-5(4-15)8(6(9,10)11)7(12,13)14/h2-3,5H,1H3/b3-2+
InChIKeyMHLSYNYLXUWSPE-NSCUHMNNSA-N
MW228.93 g/mol
LogP3.15
Rot. Bonds2

About (E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile

(E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile (PubChem CID 100940212) has the molecular formula C7H6BF6N and a molecular weight of 228.93 g/mol. Its IUPAC name is (E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile.

Molecular Properties

Compound Name(E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile
PubChem CID100940212
Molecular FormulaC7H6BF6N
Molecular Weight228.93 g/mol
Exact Mass229.05
IUPAC Name(E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile
SMILESC/C=C/C(C#N)B(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6BF6N/c1-2-3-5(4-15)8(6(9,10)11)7(12,13)14/h2-3,5H,1H3/b3-2+
InChIKeyMHLSYNYLXUWSPE-NSCUHMNNSA-N
XLogP3.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.93
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile?
The IUPAC name of (E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile (CID 100940212) is (E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile.
What is the SMILES notation for (E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile?
The canonical SMILES for (E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile is C/C=C/C(C#N)B(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile?
The InChIKey is MHLSYNYLXUWSPE-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H6BF6N/c1-2-3-5(4-15)8(6(9,10)11)7(12,13)14/h2-3,5H,1H3/b3-2+.
What are the key properties of (E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile?
(E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile has a molecular weight of 228.93 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[bis(trifluoromethyl)boranyl]pent-3-enenitrile is sourced from PubChem (CID 100940212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).