1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide

C8H7BF3O2- — CID 138967378

IUPAC1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
SMILESF[B-](F)(F)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C8H7BF3O2/c10-9(11,12)4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2/q-1
InChIKeyJLWPKTMCSZTPGJ-UHFFFAOYSA-N
MW202.95 g/mol
LogP2.34
Rot. Bonds2

About 1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide

1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide (PubChem CID 138967378) has the molecular formula C8H7BF3O2- and a molecular weight of 202.95 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
PubChem CID138967378
Molecular FormulaC8H7BF3O2-
Molecular Weight202.95 g/mol
Exact Mass203.05
IUPAC Name1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
SMILESF[B-](F)(F)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C8H7BF3O2/c10-9(11,12)4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2/q-1
InChIKeyJLWPKTMCSZTPGJ-UHFFFAOYSA-N
XLogP2.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.95
LogP ≤ 52.34
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

5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
1,3-benzodioxol-5-ylmethyl(dimethyl)-λ3-iodane
CID 163882429
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
CID 141416799
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide (CID 138967378) is 1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide is F[B-](F)(F)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide?
The InChIKey is JLWPKTMCSZTPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF3O2/c10-9(11,12)4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2/q-1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide?
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide has a molecular weight of 202.95 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide is sourced from PubChem (CID 138967378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).