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

C12H22BF3N- — CID 106746112

IUPACtrifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCCC(CCC)CC1)[B-](F)(F)F
InChIInChI=1S/C12H22BF3N/c1-3-5-12-6-4-8-17(9-7-12)10-11(2)13(14,15)16/h12H,2-10H2,1H3/q-1
InChIKeyGDKCUPPCIAXDCQ-UHFFFAOYSA-N
MW248.12 g/mol
LogP3.83
Rot. Bonds5

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

trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746112) has the molecular formula C12H22BF3N- and a molecular weight of 248.12 g/mol. Its IUPAC name is trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide
PubChem CID106746112
Molecular FormulaC12H22BF3N-
Molecular Weight248.12 g/mol
Exact Mass248.18
IUPAC Nametrifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCCC(CCC)CC1)[B-](F)(F)F
InChIInChI=1S/C12H22BF3N/c1-3-5-12-6-4-8-17(9-7-12)10-11(2)13(14,15)16/h12H,2-10H2,1H3/q-1
InChIKeyGDKCUPPCIAXDCQ-UHFFFAOYSA-N
XLogP3.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide (CID 106746112) is trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide is C=C(CN1CCCC(CCC)CC1)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is GDKCUPPCIAXDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BF3N/c1-3-5-12-6-4-8-17(9-7-12)10-11(2)13(14,15)16/h12H,2-10H2,1H3/q-1.
What are the key properties of trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide?
trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 248.12 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(4-propylazepan-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).