trifluoro-[(4-methylazepan-1-yl)methyl]boranuide

C8H16BF3N- — CID 63705154

IUPACtrifluoro-[(4-methylazepan-1-yl)methyl]boranuide
SMILESCC1CCCN(C[B-](F)(F)F)CC1
InChIInChI=1S/C8H16BF3N/c1-8-3-2-5-13(6-4-8)7-9(10,11)12/h8H,2-7H2,1H3/q-1
InChIKeyKIIGPNZYWROEQA-UHFFFAOYSA-N
MW194.03 g/mol
LogP2.49
Rot. Bonds2

About trifluoro-[(4-methylazepan-1-yl)methyl]boranuide

trifluoro-[(4-methylazepan-1-yl)methyl]boranuide (PubChem CID 63705154) has the molecular formula C8H16BF3N- and a molecular weight of 194.03 g/mol. Its IUPAC name is trifluoro-[(4-methylazepan-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(4-methylazepan-1-yl)methyl]boranuide
PubChem CID63705154
Molecular FormulaC8H16BF3N-
Molecular Weight194.03 g/mol
Exact Mass194.13
IUPAC Nametrifluoro-[(4-methylazepan-1-yl)methyl]boranuide
SMILESCC1CCCN(C[B-](F)(F)F)CC1
InChIInChI=1S/C8H16BF3N/c1-8-3-2-5-13(6-4-8)7-9(10,11)12/h8H,2-7H2,1H3/q-1
InChIKeyKIIGPNZYWROEQA-UHFFFAOYSA-N
XLogP2.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.03
LogP ≤ 52.49
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-[(4-methylazepan-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(4-methylazepan-1-yl)methyl]boranuide (CID 63705154) is trifluoro-[(4-methylazepan-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(4-methylazepan-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(4-methylazepan-1-yl)methyl]boranuide is CC1CCCN(C[B-](F)(F)F)CC1.
What is the InChIKey of trifluoro-[(4-methylazepan-1-yl)methyl]boranuide?
The InChIKey is KIIGPNZYWROEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BF3N/c1-8-3-2-5-13(6-4-8)7-9(10,11)12/h8H,2-7H2,1H3/q-1.
What are the key properties of trifluoro-[(4-methylazepan-1-yl)methyl]boranuide?
trifluoro-[(4-methylazepan-1-yl)methyl]boranuide has a molecular weight of 194.03 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(4-methylazepan-1-yl)methyl]boranuide is sourced from PubChem (CID 63705154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).