2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane

C3H6BF2O2- — CID 87894705

IUPAC2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane
SMILESF[B-]1(F)OCCCO1
InChIInChI=1S/C3H6BF2O2/c5-4(6)7-2-1-3-8-4/h1-3H2/q-1
InChIKeyMUOLESWTXIJVCM-UHFFFAOYSA-N
MW122.89 g/mol
LogP0.80
Rot. Bonds

About 2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane

2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane (PubChem CID 87894705) has the molecular formula C3H6BF2O2- and a molecular weight of 122.89 g/mol. Its IUPAC name is 2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane.

Molecular Properties

Compound Name2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane
PubChem CID87894705
Molecular FormulaC3H6BF2O2-
Molecular Weight122.89 g/mol
Exact Mass123.04
IUPAC Name2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane
SMILESF[B-]1(F)OCCCO1
InChIInChI=1S/C3H6BF2O2/c5-4(6)7-2-1-3-8-4/h1-3H2/q-1
InChIKeyMUOLESWTXIJVCM-UHFFFAOYSA-N
XLogP0.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.89
LogP ≤ 50.80
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

2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611
lithium 2-methyl-2-phenyl-1,3-dioxa-2-boranuidacyclohexane
CID 23706475
1,5,10,14-tetraoxacyclooctadecane
CID 57048709
azane;dioxolane
CID 173091565
2-[(4-bromophenyl)methyl]-1,3-dioxane
CID 67156103
carbon dioxide;oxetane
CID 175222774
trioxane
CID 88655753
2-(2-methylpropyl)-1,3-dioxane;2-(2-methylpropyl)-1,3-dioxolane
CID 157085874
5,6-dihydro-4H-oxadiazine
CID 21113757
1-cyclopropyl-N-(1,3-dioxan-2-ylmethyl)methanamine
CID 102849696
CID 139213530
CID 139213530
methane;2-methylpropane;oxetane
CID 160642963

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane?
The IUPAC name of 2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane (CID 87894705) is 2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane.
What is the SMILES notation for 2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane?
The canonical SMILES for 2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane is F[B-]1(F)OCCCO1.
What is the InChIKey of 2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane?
The InChIKey is MUOLESWTXIJVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6BF2O2/c5-4(6)7-2-1-3-8-4/h1-3H2/q-1.
What are the key properties of 2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane?
2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane has a molecular weight of 122.89 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1,3-dioxa-2-boranuidacyclohexane is sourced from PubChem (CID 87894705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).