[(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine

C11H13BFNO3 — CID 71616885

IUPAC[(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine
SMILESNCC1OB2O[C@H](CF)COc3cccc1c32
InChIInChI=1S/C11H13BFNO3/c13-4-7-6-15-9-3-1-2-8-10(5-14)17-12(16-7)11(8)9/h1-3,7,10H,4-6,14H2/t7-,10?/m1/s1
InChIKeyQVNMUCWULPLVAY-PVSHWOEXSA-N
MW237.04 g/mol
LogP0.16
Rot. Bonds2

About [(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine

[(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine (PubChem CID 71616885) has the molecular formula C11H13BFNO3 and a molecular weight of 237.04 g/mol. Its IUPAC name is [(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine.

Molecular Properties

Compound Name[(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine
PubChem CID71616885
Molecular FormulaC11H13BFNO3
Molecular Weight237.04 g/mol
Exact Mass237.10
IUPAC Name[(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine
SMILESNCC1OB2O[C@H](CF)COc3cccc1c32
InChIInChI=1S/C11H13BFNO3/c13-4-7-6-15-9-3-1-2-8-10(5-14)17-12(16-7)11(8)9/h1-3,7,10H,4-6,14H2/t7-,10?/m1/s1
InChIKeyQVNMUCWULPLVAY-PVSHWOEXSA-N
XLogP0.16
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.04
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine?
The IUPAC name of [(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine (CID 71616885) is [(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine.
What is the SMILES notation for [(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine?
The canonical SMILES for [(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine is NCC1OB2O[C@H](CF)COc3cccc1c32.
What is the InChIKey of [(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine?
The InChIKey is QVNMUCWULPLVAY-PVSHWOEXSA-N. The full InChI is InChI=1S/C11H13BFNO3/c13-4-7-6-15-9-3-1-2-8-10(5-14)17-12(16-7)11(8)9/h1-3,7,10H,4-6,14H2/t7-,10?/m1/s1.
What are the key properties of [(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine?
[(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine has a molecular weight of 237.04 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S)-11-(fluoromethyl)-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-3-yl]methanamine is sourced from PubChem (CID 71616885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).