trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide

C11H21BF3O- — CID 106746670

IUPACtrifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide
SMILESC=C(COC(C)CCCCCC)[B-](F)(F)F
InChIInChI=1S/C11H21BF3O/c1-4-5-6-7-8-11(3)16-9-10(2)12(13,14)15/h11H,2,4-9H2,1,3H3/q-1
InChIKeyMRCDYWJBKTVVOO-UHFFFAOYSA-N
MW237.09 g/mol
LogP4.30
Rot. Bonds9

About trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide

trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide (PubChem CID 106746670) has the molecular formula C11H21BF3O- and a molecular weight of 237.09 g/mol. Its IUPAC name is trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide.

Molecular Properties

Compound Nametrifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide
PubChem CID106746670
Molecular FormulaC11H21BF3O-
Molecular Weight237.09 g/mol
Exact Mass237.16
IUPAC Nametrifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide
SMILESC=C(COC(C)CCCCCC)[B-](F)(F)F
InChIInChI=1S/C11H21BF3O/c1-4-5-6-7-8-11(3)16-9-10(2)12(13,14)15/h11H,2,4-9H2,1,3H3/q-1
InChIKeyMRCDYWJBKTVVOO-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide?
The IUPAC name of trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide (CID 106746670) is trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide.
What is the SMILES notation for trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide?
The canonical SMILES for trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide is C=C(COC(C)CCCCCC)[B-](F)(F)F.
What is the InChIKey of trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide?
The InChIKey is MRCDYWJBKTVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BF3O/c1-4-5-6-7-8-11(3)16-9-10(2)12(13,14)15/h11H,2,4-9H2,1,3H3/q-1.
What are the key properties of trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide?
trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide has a molecular weight of 237.09 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro(3-octan-2-yloxyprop-1-en-2-yl)boranuide is sourced from PubChem (CID 106746670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).