(5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine

C10H11BFNO3 — CID 123644445

IUPAC(5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine
SMILESNCC1OB2OCCOc3ccc(F)c1c32
InChIInChI=1S/C10H11BFNO3/c12-6-1-2-7-10-9(6)8(5-13)16-11(10)15-4-3-14-7/h1-2,8H,3-5,13H2
InChIKeyKSAAKIKKTQBNSN-UHFFFAOYSA-N
MW223.01 g/mol
LogP-0.04
Rot. Bonds1

About (5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine

(5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine (PubChem CID 123644445) has the molecular formula C10H11BFNO3 and a molecular weight of 223.01 g/mol. Its IUPAC name is (5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine.

Molecular Properties

Compound Name(5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine
PubChem CID123644445
Molecular FormulaC10H11BFNO3
Molecular Weight223.01 g/mol
Exact Mass223.08
IUPAC Name(5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine
SMILESNCC1OB2OCCOc3ccc(F)c1c32
InChIInChI=1S/C10H11BFNO3/c12-6-1-2-7-10-9(6)8(5-13)16-11(10)15-4-3-14-7/h1-2,8H,3-5,13H2
InChIKeyKSAAKIKKTQBNSN-UHFFFAOYSA-N
XLogP-0.04
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.01
LogP ≤ 5-0.04
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 (5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine?
The IUPAC name of (5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine (CID 123644445) is (5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine.
What is the SMILES notation for (5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine?
The canonical SMILES for (5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine is NCC1OB2OCCOc3ccc(F)c1c32.
What is the InChIKey of (5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine?
The InChIKey is KSAAKIKKTQBNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BFNO3/c12-6-1-2-7-10-9(6)8(5-13)16-11(10)15-4-3-14-7/h1-2,8H,3-5,13H2.
What are the key properties of (5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine?
(5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine has a molecular weight of 223.01 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-yl)methanamine is sourced from PubChem (CID 123644445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).