10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane

C14H19BF2NO2- — CID 4961515

IUPAC10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane
SMILESCC1O[B-](F)(F)OC2C1CCCN2Cc1ccccc1
InChIInChI=1S/C14H19BF2NO2/c1-11-13-8-5-9-18(10-12-6-3-2-4-7-12)14(13)20-15(16,17)19-11/h2-4,6-7,11,13-14H,5,8-10H2,1H3/q-1
InChIKeyMTMMZCUJLATTTJ-UHFFFAOYSA-N
MW282.12 g/mol
LogP3.03
Rot. Bonds2

About 10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane

10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane (PubChem CID 4961515) has the molecular formula C14H19BF2NO2- and a molecular weight of 282.12 g/mol. Its IUPAC name is 10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane.

Molecular Properties

Compound Name10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane
PubChem CID4961515
Molecular FormulaC14H19BF2NO2-
Molecular Weight282.12 g/mol
Exact Mass282.15
IUPAC Name10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane
SMILESCC1O[B-](F)(F)OC2C1CCCN2Cc1ccccc1
InChIInChI=1S/C14H19BF2NO2/c1-11-13-8-5-9-18(10-12-6-3-2-4-7-12)14(13)20-15(16,17)19-11/h2-4,6-7,11,13-14H,5,8-10H2,1H3/q-1
InChIKeyMTMMZCUJLATTTJ-UHFFFAOYSA-N
XLogP3.03
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane?
The IUPAC name of 10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane (CID 4961515) is 10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane.
What is the SMILES notation for 10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane?
The canonical SMILES for 10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane is CC1O[B-](F)(F)OC2C1CCCN2Cc1ccccc1.
What is the InChIKey of 10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane?
The InChIKey is MTMMZCUJLATTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF2NO2/c1-11-13-8-5-9-18(10-12-6-3-2-4-7-12)14(13)20-15(16,17)19-11/h2-4,6-7,11,13-14H,5,8-10H2,1H3/q-1.
What are the key properties of 10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane?
10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane has a molecular weight of 282.12 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-3,3-difluoro-5-methyl-2,4-dioxa-10-aza-3-boranuidabicyclo[4.4.0]decane is sourced from PubChem (CID 4961515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).