(7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide

C8H16BF3NS- — CID 107459813

IUPAC(7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide
SMILESCC1(C)CCN(C[B-](F)(F)F)CCS1
InChIInChI=1S/C8H16BF3NS/c1-8(2)3-4-13(5-6-14-8)7-9(10,11)12/h3-7H2,1-2H3/q-1
InChIKeyQWBMIHASEKVTGQ-UHFFFAOYSA-N
MW226.10 g/mol
LogP2.59
Rot. Bonds2

About (7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide

(7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide (PubChem CID 107459813) has the molecular formula C8H16BF3NS- and a molecular weight of 226.10 g/mol. Its IUPAC name is (7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide
PubChem CID107459813
Molecular FormulaC8H16BF3NS-
Molecular Weight226.10 g/mol
Exact Mass226.11
IUPAC Name(7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide
SMILESCC1(C)CCN(C[B-](F)(F)F)CCS1
InChIInChI=1S/C8H16BF3NS/c1-8(2)3-4-13(5-6-14-8)7-9(10,11)12/h3-7H2,1-2H3/q-1
InChIKeyQWBMIHASEKVTGQ-UHFFFAOYSA-N
XLogP2.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.10
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide?
The IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide (CID 107459813) is (7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide?
The canonical SMILES for (7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide is CC1(C)CCN(C[B-](F)(F)F)CCS1.
What is the InChIKey of (7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide?
The InChIKey is QWBMIHASEKVTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BF3NS/c1-8(2)3-4-13(5-6-14-8)7-9(10,11)12/h3-7H2,1-2H3/q-1.
What are the key properties of (7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide?
(7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide has a molecular weight of 226.10 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1,4-thiazepan-4-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 107459813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).