trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide

C9H17BF3O- — CID 106746682

IUPACtrifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide
SMILESC=C(COCCCC(C)C)[B-](F)(F)F
InChIInChI=1S/C9H17BF3O/c1-8(2)5-4-6-14-7-9(3)10(11,12)13/h8H,3-7H2,1-2H3/q-1
InChIKeySWCWAMVTKFXNRT-UHFFFAOYSA-N
MW209.04 g/mol
LogP3.38
Rot. Bonds7

About trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide

trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide (PubChem CID 106746682) has the molecular formula C9H17BF3O- and a molecular weight of 209.04 g/mol. Its IUPAC name is trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide
PubChem CID106746682
Molecular FormulaC9H17BF3O-
Molecular Weight209.04 g/mol
Exact Mass209.13
IUPAC Nametrifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide
SMILESC=C(COCCCC(C)C)[B-](F)(F)F
InChIInChI=1S/C9H17BF3O/c1-8(2)5-4-6-14-7-9(3)10(11,12)13/h8H,3-7H2,1-2H3/q-1
InChIKeySWCWAMVTKFXNRT-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 53.38
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-(4-methylpentoxy)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide (CID 106746682) is trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide is C=C(COCCCC(C)C)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide?
The InChIKey is SWCWAMVTKFXNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BF3O/c1-8(2)5-4-6-14-7-9(3)10(11,12)13/h8H,3-7H2,1-2H3/q-1.
What are the key properties of trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide?
trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide has a molecular weight of 209.04 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(4-methylpentoxy)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).