trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide

C13H17BF3O2- — CID 167741397

IUPACtrifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide
SMILESCC(C)(C)OC(=O)CCc1ccccc1[B-](F)(F)F
InChIInChI=1S/C13H17BF3O2/c1-13(2,3)19-12(18)9-8-10-6-4-5-7-11(10)14(15,16)17/h4-7H,8-9H2,1-3H3/q-1
InChIKeyLNPRSJWQJBKTSC-UHFFFAOYSA-N
MW273.08 g/mol
LogP3.02
Rot. Bonds4

About trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide

trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide (PubChem CID 167741397) has the molecular formula C13H17BF3O2- and a molecular weight of 273.08 g/mol. Its IUPAC name is trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide
PubChem CID167741397
Molecular FormulaC13H17BF3O2-
Molecular Weight273.08 g/mol
Exact Mass273.13
IUPAC Nametrifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide
SMILESCC(C)(C)OC(=O)CCc1ccccc1[B-](F)(F)F
InChIInChI=1S/C13H17BF3O2/c1-13(2,3)19-12(18)9-8-10-6-4-5-7-11(10)14(15,16)17/h4-7H,8-9H2,1-3H3/q-1
InChIKeyLNPRSJWQJBKTSC-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide?
The IUPAC name of trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide (CID 167741397) is trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide.
What is the SMILES notation for trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide?
The canonical SMILES for trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide is CC(C)(C)OC(=O)CCc1ccccc1[B-](F)(F)F.
What is the InChIKey of trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide?
The InChIKey is LNPRSJWQJBKTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3O2/c1-13(2,3)19-12(18)9-8-10-6-4-5-7-11(10)14(15,16)17/h4-7H,8-9H2,1-3H3/q-1.
What are the key properties of trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide?
trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide has a molecular weight of 273.08 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide is sourced from PubChem (CID 167741397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).