trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide

C13H17BF3O2- — CID 83140518

IUPACtrifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide
SMILESCc1cc(OCCC2CCCO2)ccc1[B-](F)(F)F
InChIInChI=1S/C13H17BF3O2/c1-10-9-12(4-5-13(10)14(15,16)17)19-8-6-11-3-2-7-18-11/h4-5,9,11H,2-3,6-8H2,1H3/q-1
InChIKeyQZPYDSMGQHMNCR-UHFFFAOYSA-N
MW273.08 g/mol
LogP3.00
Rot. Bonds5

About trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide

trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide (PubChem CID 83140518) has the molecular formula C13H17BF3O2- and a molecular weight of 273.08 g/mol. Its IUPAC name is trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide
PubChem CID83140518
Molecular FormulaC13H17BF3O2-
Molecular Weight273.08 g/mol
Exact Mass273.13
IUPAC Nametrifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide
SMILESCc1cc(OCCC2CCCO2)ccc1[B-](F)(F)F
InChIInChI=1S/C13H17BF3O2/c1-10-9-12(4-5-13(10)14(15,16)17)19-8-6-11-3-2-7-18-11/h4-5,9,11H,2-3,6-8H2,1H3/q-1
InChIKeyQZPYDSMGQHMNCR-UHFFFAOYSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 53.00
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-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 107671293
2-[2-(4-bromophenoxy)ethyl]oxolane
CID 65161274
(1R)-1-[2-fluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 107718599
2-[3-(4-tert-butylphenoxy)propyl]oxolane
CID 65170270
5-[2-(oxolan-2-yl)ethoxy]-1H-indole
CID 80643511
2,6-dimethyl-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonyl chloride
CID 65163326
trifluoro-[2-methyl-4-(oxolan-3-ylmethoxy)phenyl]boranuide
CID 83134930
(1R)-1-[4-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 79004698
trifluoro-[4-[3-(2-methoxyethoxy)propoxy]-2-methylphenyl]boranuide
CID 103410555
2-[2-[3-(bromomethyl)phenoxy]ethyl]oxolane
CID 65163188
[2-[2-(oxolan-2-yl)ethoxy]-4-propoxyphenyl]methanol
CID 65163131
potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide
CID 83140428

Frequently Asked Questions

What is the IUPAC name of trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide?
The IUPAC name of trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide (CID 83140518) is trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide.
What is the SMILES notation for trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide?
The canonical SMILES for trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide is Cc1cc(OCCC2CCCO2)ccc1[B-](F)(F)F.
What is the InChIKey of trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide?
The InChIKey is QZPYDSMGQHMNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3O2/c1-10-9-12(4-5-13(10)14(15,16)17)19-8-6-11-3-2-7-18-11/h4-5,9,11H,2-3,6-8H2,1H3/q-1.
What are the key properties of trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide?
trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide has a molecular weight of 273.08 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[2-methyl-4-[2-(oxolan-2-yl)ethoxy]phenyl]boranuide is sourced from PubChem (CID 83140518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).