trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide

C12H15BF3O2- — CID 83134930

IUPACtrifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide
SMILESCc1cc(OCC2CCOC2)ccc1[B-](F)(F)F
InChIInChI=1S/C12H15BF3O2/c1-9-6-11(2-3-12(9)13(14,15)16)18-8-10-4-5-17-7-10/h2-3,6,10H,4-5,7-8H2,1H3/q-1
InChIKeyCWWPUGYIWZGSFB-UHFFFAOYSA-N
MW259.06 g/mol
LogP2.46
Rot. Bonds4

About trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide

trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide (PubChem CID 83134930) has the molecular formula C12H15BF3O2- and a molecular weight of 259.06 g/mol. Its IUPAC name is trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide
PubChem CID83134930
Molecular FormulaC12H15BF3O2-
Molecular Weight259.06 g/mol
Exact Mass259.11
IUPAC Nametrifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide
SMILESCc1cc(OCC2CCOC2)ccc1[B-](F)(F)F
InChIInChI=1S/C12H15BF3O2/c1-9-6-11(2-3-12(9)13(14,15)16)18-8-10-4-5-17-7-10/h2-3,6,10H,4-5,7-8H2,1H3/q-1
InChIKeyCWWPUGYIWZGSFB-UHFFFAOYSA-N
XLogP2.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 52.46
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

potassium [4-(cyclopropylmethoxy)-2-methylphenyl]-trifluoroboranuide
CID 83140603
2-methyl-4-(oxolan-3-ylmethoxy)aniline
CID 61313415
potassium trifluoro-[5-methyl-2-(oxolan-3-ylmethoxy)phenyl]boranuide
CID 63676225
3-[(4-iodophenoxy)methyl]oxolane
CID 60772514
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466
2-chloro-5-(oxolan-3-ylmethoxy)benzoic acid
CID 106500594
3-[[4-(7-fluoro-2,3-dihydro-1H-inden-4-yl)-3,5-dimethylphenoxy]methyl]oxolane
CID 123163022
4-(oxolan-3-ylmethoxy)benzenesulfonyl fluoride
CID 166001005
3-[(2-fluoro-5-methylphenoxy)methyl]oxolane
CID 64853732
potassium trifluoro-[2-fluoro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]boranuide
CID 103135581
1-[4-fluoro-2-(oxolan-3-ylmethoxy)phenyl]ethanone
CID 63067473
(1S)-1-[4-(oxolan-3-ylmethoxy)phenyl]propan-1-ol
CID 78932077

Frequently Asked Questions

What is the IUPAC name of trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide?
The IUPAC name of trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide (CID 83134930) is trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide.
What is the SMILES notation for trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide?
The canonical SMILES for trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide is Cc1cc(OCC2CCOC2)ccc1[B-](F)(F)F.
What is the InChIKey of trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide?
The InChIKey is CWWPUGYIWZGSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BF3O2/c1-9-6-11(2-3-12(9)13(14,15)16)18-8-10-4-5-17-7-10/h2-3,6,10H,4-5,7-8H2,1H3/q-1.
What are the key properties of trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide?
trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide has a molecular weight of 259.06 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide is sourced from PubChem (CID 83134930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).