[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide

C13H16BF4O2- — CID 116522457

IUPAC[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide
SMILESCC1(C)CCC(COc2ccc(F)cc2[B-](F)(F)F)O1
InChIInChI=1S/C13H16BF4O2/c1-13(2)6-5-10(20-13)8-19-12-4-3-9(15)7-11(12)14(16,17)18/h3-4,7,10H,5-6,8H2,1-2H3/q-1
InChIKeyBEPPQIQPLJAQER-UHFFFAOYSA-N
MW291.07 g/mol
LogP3.22
Rot. Bonds4

About [2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide

[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide (PubChem CID 116522457) has the molecular formula C13H16BF4O2- and a molecular weight of 291.07 g/mol. Its IUPAC name is [2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide
PubChem CID116522457
Molecular FormulaC13H16BF4O2-
Molecular Weight291.07 g/mol
Exact Mass291.12
IUPAC Name[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide
SMILESCC1(C)CCC(COc2ccc(F)cc2[B-](F)(F)F)O1
InChIInChI=1S/C13H16BF4O2/c1-13(2)6-5-10(20-13)8-19-12-4-3-9(15)7-11(12)14(16,17)18/h3-4,7,10H,5-6,8H2,1-2H3/q-1
InChIKeyBEPPQIQPLJAQER-UHFFFAOYSA-N
XLogP3.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.07
LogP ≤ 53.22
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

[2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-trifluoroboranuide
CID 116522447
trifluoro-[5-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]boranuide
CID 103135573
N-[[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
CID 107695869
1-[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-N-ethylethanamine
CID 116520860
5-[(3-fluorophenoxy)methyl]-2,2-dimethyloxolane
CID 116524396
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 107686630
5-[[4-chloro-2-(chloromethyl)phenoxy]methyl]-2,2-dimethyloxolane
CID 116522368
2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methylaniline
CID 116520626
potassium trifluoro-[4-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]boranuide
CID 103135595
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-fluorobenzenesulfonamide
CID 116522475
2,2-dimethyl-5-(naphthalen-1-yloxymethyl)oxolane
CID 116524402
2-[(4-fluoro-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901535

Frequently Asked Questions

What is the IUPAC name of [2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide?
The IUPAC name of [2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide (CID 116522457) is [2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide.
What is the SMILES notation for [2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide?
The canonical SMILES for [2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide is CC1(C)CCC(COc2ccc(F)cc2[B-](F)(F)F)O1.
What is the InChIKey of [2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide?
The InChIKey is BEPPQIQPLJAQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BF4O2/c1-13(2)6-5-10(20-13)8-19-12-4-3-9(15)7-11(12)14(16,17)18/h3-4,7,10H,5-6,8H2,1-2H3/q-1.
What are the key properties of [2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide?
[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide has a molecular weight of 291.07 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide is sourced from PubChem (CID 116522457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).