trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide

C11H14BF4O- — CID 107896223

IUPACtrifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide
SMILESCCCC(C)Oc1ccc([B-](F)(F)F)c(F)c1
InChIInChI=1S/C11H14BF4O/c1-3-4-8(2)17-9-5-6-10(11(13)7-9)12(14,15)16/h5-8H,3-4H2,1-2H3/q-1
InChIKeyOPKOYJBMLVANMS-UHFFFAOYSA-N
MW249.04 g/mol
LogP3.45
Rot. Bonds5

About trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide

trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide (PubChem CID 107896223) has the molecular formula C11H14BF4O- and a molecular weight of 249.04 g/mol. Its IUPAC name is trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide.

Molecular Properties

Compound Nametrifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide
PubChem CID107896223
Molecular FormulaC11H14BF4O-
Molecular Weight249.04 g/mol
Exact Mass249.11
IUPAC Nametrifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide
SMILESCCCC(C)Oc1ccc([B-](F)(F)F)c(F)c1
InChIInChI=1S/C11H14BF4O/c1-3-4-8(2)17-9-5-6-10(11(13)7-9)12(14,15)16/h5-8H,3-4H2,1-2H3/q-1
InChIKeyOPKOYJBMLVANMS-UHFFFAOYSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.04
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trifluoro-(2-fluoro-4-propan-2-yloxyphenyl)boranuide
CID 65202687
(1S)-1-(2-fluoro-4-pentan-2-yloxyphenyl)ethanamine
CID 107891175
1-(2-fluoro-4-pentan-2-yloxyphenyl)-N-methylethanamine
CID 107891171
(4-butan-2-yloxy-2-methylphenyl)-trifluoroboranuide
CID 83135004
trifluoro-[2-fluoro-4-(2-methoxyethoxy)phenyl]boranuide
CID 65202575
trifluoro-[2-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]boranuide
CID 65203069
1-pentan-2-yloxy-3-(trifluoromethyl)benzene
CID 54046925
2-methyl-4-pentan-2-yloxyaniline
CID 102980398
potassium trifluoro-[2-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]boranuide
CID 65202692
N-[2-(3,5-difluorophenoxy)propyl]pentan-2-amine
CID 62785273
2,6-difluoro-4-octan-2-yloxybenzoic acid
CID 123753531
2-(3,4-difluorophenoxy)-N-ethylpropan-1-amine
CID 62485370

Frequently Asked Questions

What is the IUPAC name of trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide?
The IUPAC name of trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide (CID 107896223) is trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide.
What is the SMILES notation for trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide?
The canonical SMILES for trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide is CCCC(C)Oc1ccc([B-](F)(F)F)c(F)c1.
What is the InChIKey of trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide?
The InChIKey is OPKOYJBMLVANMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BF4O/c1-3-4-8(2)17-9-5-6-10(11(13)7-9)12(14,15)16/h5-8H,3-4H2,1-2H3/q-1.
What are the key properties of trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide?
trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide has a molecular weight of 249.04 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-(2-fluoro-4-pentan-2-yloxyphenyl)boranuide is sourced from PubChem (CID 107896223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).