[4-(2-ethylbutoxy)phenyl]-trifluoroboranuide

C12H17BF3O- — CID 82929384

IUPAC[4-(2-ethylbutoxy)phenyl]-trifluoroboranuide
SMILESCCC(CC)COc1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C12H17BF3O/c1-3-10(4-2)9-17-12-7-5-11(6-8-12)13(14,15)16/h5-8,10H,3-4,9H2,1-2H3/q-1
InChIKeyCYMNRXYWBOAHRP-UHFFFAOYSA-N
MW245.07 g/mol
LogP3.56
Rot. Bonds6

About [4-(2-ethylbutoxy)phenyl]-trifluoroboranuide

[4-(2-ethylbutoxy)phenyl]-trifluoroboranuide (PubChem CID 82929384) has the molecular formula C12H17BF3O- and a molecular weight of 245.07 g/mol. Its IUPAC name is [4-(2-ethylbutoxy)phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-(2-ethylbutoxy)phenyl]-trifluoroboranuide
PubChem CID82929384
Molecular FormulaC12H17BF3O-
Molecular Weight245.07 g/mol
Exact Mass245.13
IUPAC Name[4-(2-ethylbutoxy)phenyl]-trifluoroboranuide
SMILESCCC(CC)COc1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C12H17BF3O/c1-3-10(4-2)9-17-12-7-5-11(6-8-12)13(14,15)16/h5-8,10H,3-4,9H2,1-2H3/q-1
InChIKeyCYMNRXYWBOAHRP-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 53.56
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

[5-(2-ethylbutoxy)-3-pyridinyl]-trifluoroboranuide
CID 82928757
1-(chloromethyl)-4-(2-ethylbutoxy)benzene
CID 82928128
1-(bromomethyl)-4-(2-ethylbutoxy)benzene
CID 82929266
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
potassium trifluoro-[4-(2-methoxyethoxy)phenyl]boranuide
CID 63677653
trifluoro-[4-(4-methoxybutoxy)phenyl]boranuide
CID 104648207
potassium trifluoro-[4-[2-(2-methylpropoxy)ethoxy]phenyl]boranuide
CID 106454185
potassium trifluoro-(4-hexoxyphenyl)boranuide
CID 63677675
1,3-bis(2-ethylbutoxy)benzene
CID 118415236
[4-(2-butoxyethoxy)phenyl]-trifluoroboranuide
CID 63678055
4-(2-ethylbutoxy)benzenesulfinate
CID 153445446
trifluoro-[4-(2-phenoxyethoxy)phenyl]boranuide
CID 63677658

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylbutoxy)phenyl]-trifluoroboranuide?
The IUPAC name of [4-(2-ethylbutoxy)phenyl]-trifluoroboranuide (CID 82929384) is [4-(2-ethylbutoxy)phenyl]-trifluoroboranuide.
What is the SMILES notation for [4-(2-ethylbutoxy)phenyl]-trifluoroboranuide?
The canonical SMILES for [4-(2-ethylbutoxy)phenyl]-trifluoroboranuide is CCC(CC)COc1ccc([B-](F)(F)F)cc1.
What is the InChIKey of [4-(2-ethylbutoxy)phenyl]-trifluoroboranuide?
The InChIKey is CYMNRXYWBOAHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF3O/c1-3-10(4-2)9-17-12-7-5-11(6-8-12)13(14,15)16/h5-8,10H,3-4,9H2,1-2H3/q-1.
What are the key properties of [4-(2-ethylbutoxy)phenyl]-trifluoroboranuide?
[4-(2-ethylbutoxy)phenyl]-trifluoroboranuide has a molecular weight of 245.07 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylbutoxy)phenyl]-trifluoroboranuide is sourced from PubChem (CID 82929384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).