[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide

C12H15BF3O2- — CID 106929979

IUPAC[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
SMILESCc1ccc(OCOCC2CC2)c([B-](F)(F)F)c1
InChIInChI=1S/C12H15BF3O2/c1-9-2-5-12(11(6-9)13(14,15)16)18-8-17-7-10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3/q-1
InChIKeyNRMGCCOEZKJOOV-UHFFFAOYSA-N
MW259.06 g/mol
LogP2.81
Rot. Bonds6

About [2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide

[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide (PubChem CID 106929979) has the molecular formula C12H15BF3O2- and a molecular weight of 259.06 g/mol. Its IUPAC name is [2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
PubChem CID106929979
Molecular FormulaC12H15BF3O2-
Molecular Weight259.06 g/mol
Exact Mass259.11
IUPAC Name[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
SMILESCc1ccc(OCOCC2CC2)c([B-](F)(F)F)c1
InChIInChI=1S/C12H15BF3O2/c1-9-2-5-12(11(6-9)13(14,15)16)18-8-17-7-10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3/q-1
InChIKeyNRMGCCOEZKJOOV-UHFFFAOYSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(ethoxymethoxy)-5-methylphenyl]-trifluoroboranuide
CID 65369939
2-(chloromethyl)-1-(cyclopropylmethoxymethoxy)-4-methylbenzene
CID 106929904
2-(cyclopropylmethoxymethoxy)-4-methylaniline
CID 106928951
potassium trifluoro-[5-methyl-2-(oxolan-3-ylmethoxy)phenyl]boranuide
CID 63676225
1-[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-N-methylethanamine
CID 106929188
N-[[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]methyl]cyclopropanamine
CID 106929315
1-[2-(cyclopropylmethoxymethoxy)-4-methylphenyl]ethanamine
CID 106929334
1-[2-(cyclopropylmethoxymethoxy)-4-methylphenyl]ethanol
CID 106929817
potassium trifluoro-[5-methyl-2-(oxolan-2-ylmethoxy)phenyl]boranuide
CID 63676205
[2-[(E)-3-chloroprop-2-enoxy]-5-methylphenyl]-trifluoroboranuide
CID 107900795
potassium trifluoro-[5-methyl-2-(3-methylbutoxy)phenyl]boranuide
CID 63676021
[2-(cyclopropylmethoxymethoxy)-5-fluorophenyl]boronic acid
CID 106929966

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide?
The IUPAC name of [2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide (CID 106929979) is [2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide.
What is the SMILES notation for [2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide?
The canonical SMILES for [2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide is Cc1ccc(OCOCC2CC2)c([B-](F)(F)F)c1.
What is the InChIKey of [2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide?
The InChIKey is NRMGCCOEZKJOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3O2/c1-9-2-5-12(11(6-9)13(14,15)16)18-8-17-7-10-3-4-10/h2,5-6,10H,3-4,7-8H2,1H3/q-1.
What are the key properties of [2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide?
[2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide has a molecular weight of 259.06 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxymethoxy)-5-methylphenyl]-trifluoroboranuide is sourced from PubChem (CID 106929979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).