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

C6H12BF3KNO — CID 63704106

IUPACpotassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide
SMILESF[B-](F)(F)CN1CCCOCC1.[K+]
InChIInChI=1S/C6H12BF3NO.K/c8-7(9,10)6-11-2-1-4-12-5-3-11;/h1-6H2;/q-1;+1
InChIKeyCESQZHBENBCGCM-UHFFFAOYSA-N
MW221.07 g/mol
LogP-1.90
Rot. Bonds2

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

potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide (PubChem CID 63704106) has the molecular formula C6H12BF3KNO and a molecular weight of 221.07 g/mol. Its IUPAC name is potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide.

Molecular Properties

Compound Namepotassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide
PubChem CID63704106
Molecular FormulaC6H12BF3KNO
Molecular Weight221.07 g/mol
Exact Mass221.06
IUPAC Namepotassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide
SMILESF[B-](F)(F)CN1CCCOCC1.[K+]
InChIInChI=1S/C6H12BF3NO.K/c8-7(9,10)6-11-2-1-4-12-5-3-11;/h1-6H2;/q-1;+1
InChIKeyCESQZHBENBCGCM-UHFFFAOYSA-N
XLogP-1.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 5-1.90
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

trifluoro(1,4-oxazepan-4-ylmethyl)boranuide
CID 63704107
potassium trifluoro-[3-(1,4-oxazepan-4-yl)prop-1-en-2-yl]boranuide
CID 106746009
1,4-oxazepan-4-ylmethanethiol
CID 167082217
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 potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide?
The IUPAC name of potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide (CID 63704106) is potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide.
What is the SMILES notation for potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide?
The canonical SMILES for potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide is F[B-](F)(F)CN1CCCOCC1.[K+].
What is the InChIKey of potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide?
The InChIKey is CESQZHBENBCGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BF3NO.K/c8-7(9,10)6-11-2-1-4-12-5-3-11;/h1-6H2;/q-1;+1.
What are the key properties of potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide?
potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide has a molecular weight of 221.07 g/mol, XLogP of -1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro(1,4-oxazepan-4-ylmethyl)boranuide is sourced from PubChem (CID 63704106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).