trifluoro(1,4-oxazepan-4-ylmethyl)boranuide

C6H12BF3NO- — CID 63704107

IUPACtrifluoro(1,4-oxazepan-4-ylmethyl)boranuide
SMILESF[B-](F)(F)CN1CCCOCC1
InChIInChI=1S/C6H12BF3NO/c8-7(9,10)6-11-2-1-4-12-5-3-11/h1-6H2/q-1
InChIKeyIFIJUSPTGVXLOP-UHFFFAOYSA-N
MW181.97 g/mol
LogP1.10
Rot. Bonds2

About trifluoro(1,4-oxazepan-4-ylmethyl)boranuide

trifluoro(1,4-oxazepan-4-ylmethyl)boranuide (PubChem CID 63704107) has the molecular formula C6H12BF3NO- and a molecular weight of 181.97 g/mol. Its IUPAC name is trifluoro(1,4-oxazepan-4-ylmethyl)boranuide.

Molecular Properties

Compound Nametrifluoro(1,4-oxazepan-4-ylmethyl)boranuide
PubChem CID63704107
Molecular FormulaC6H12BF3NO-
Molecular Weight181.97 g/mol
Exact Mass182.10
IUPAC Nametrifluoro(1,4-oxazepan-4-ylmethyl)boranuide
SMILESF[B-](F)(F)CN1CCCOCC1
InChIInChI=1S/C6H12BF3NO/c8-7(9,10)6-11-2-1-4-12-5-3-11/h1-6H2/q-1
InChIKeyIFIJUSPTGVXLOP-UHFFFAOYSA-N
XLogP1.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.97
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide
CID 63704106
1,4-oxazepan-4-ylmethanethiol
CID 167082217
potassium trifluoro-[3-(1,4-oxazepan-4-yl)prop-1-en-2-yl]boranuide
CID 106746009
potassium trifluoro-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]boranuide
CID 63703850
4-(3-bromo-2,2-dimethylpropyl)-1,4-oxazepane
CID 64997840
3-(1,4-oxazepan-4-yl)propan-1-amine
CID 59833420
methanamine;4-propyl-1,4-oxazepane
CID 169188972
4-ethyl-1,4-oxazocane
CID 123629290
2-methyl-1-(1,4-oxazepan-4-yl)propan-2-ol
CID 62972933
1-[2-(1,4-oxazepan-4-yl)ethyl]piperidin-4-amine
CID 79328295
CID 59303797
CID 59303797
8-(2,2,2-trifluoroethyl)-1,4-dioxa-8-azacycloundecane
CID 139387201

Frequently Asked Questions

What is the IUPAC name of trifluoro(1,4-oxazepan-4-ylmethyl)boranuide?
The IUPAC name of trifluoro(1,4-oxazepan-4-ylmethyl)boranuide (CID 63704107) is trifluoro(1,4-oxazepan-4-ylmethyl)boranuide.
What is the SMILES notation for trifluoro(1,4-oxazepan-4-ylmethyl)boranuide?
The canonical SMILES for trifluoro(1,4-oxazepan-4-ylmethyl)boranuide is F[B-](F)(F)CN1CCCOCC1.
What is the InChIKey of trifluoro(1,4-oxazepan-4-ylmethyl)boranuide?
The InChIKey is IFIJUSPTGVXLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BF3NO/c8-7(9,10)6-11-2-1-4-12-5-3-11/h1-6H2/q-1.
What are the key properties of trifluoro(1,4-oxazepan-4-ylmethyl)boranuide?
trifluoro(1,4-oxazepan-4-ylmethyl)boranuide has a molecular weight of 181.97 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro(1,4-oxazepan-4-ylmethyl)boranuide is sourced from PubChem (CID 63704107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).