potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide

C9H10BClF3KO — CID 63701817

IUPACpotassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide
SMILESCCc1cc(OC[B-](F)(F)F)ccc1Cl.[K+]
InChIInChI=1S/C9H10BClF3O.K/c1-2-7-5-8(3-4-9(7)11)15-6-10(12,13)14;/h3-5H,2,6H2,1H3;/q-1;+1
InChIKeyXDHXEAVTWRPRAZ-UHFFFAOYSA-N
MW276.54 g/mol
LogP0.67
Rot. Bonds4

About potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide

potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide (PubChem CID 63701817) has the molecular formula C9H10BClF3KO and a molecular weight of 276.54 g/mol. Its IUPAC name is potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide
PubChem CID63701817
Molecular FormulaC9H10BClF3KO
Molecular Weight276.54 g/mol
Exact Mass276.01
IUPAC Namepotassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide
SMILESCCc1cc(OC[B-](F)(F)F)ccc1Cl.[K+]
InChIInChI=1S/C9H10BClF3O.K/c1-2-7-5-8(3-4-9(7)11)15-6-10(12,13)14;/h3-5H,2,6H2,1H3;/q-1;+1
InChIKeyXDHXEAVTWRPRAZ-UHFFFAOYSA-N
XLogP0.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.54
LogP ≤ 50.67
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

potassium 3-(4-chloro-3-ethylphenoxy)prop-1-en-2-yl-trifluoroboranuide
CID 106746709
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
1-chloro-2-ethyl-4-[3-(4-methoxyphenoxy)propoxy]benzene
CID 30135289
1-(4-chloro-3-ethylphenoxy)propan-2-ol
CID 65277368
potassium (3-ethylphenoxy)methyl-trifluoroboranuide
CID 63703906
3-(4-chloro-3-ethylphenoxy)propanenitrile
CID 43212888
2-[(4-chloro-3-ethylphenoxy)methyl]benzoic acid
CID 43473200
5-chloro-6-[(4-chloro-3-ethylphenoxy)methyl]-N-methylpyridin-2-amine
CID 63486730
4-(4-chloro-3-ethylphenoxy)-N-ethylbutan-1-amine
CID 62484830
2-(4-chloro-3-ethylphenoxy)-1-(2-methylphenyl)ethanone
CID 63567105
4-(4-chloro-3-ethylphenoxy)butanethioamide
CID 43247736
2-(4-chloro-3-ethylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 112775393

Frequently Asked Questions

What is the IUPAC name of potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide?
The IUPAC name of potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide (CID 63701817) is potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide.
What is the SMILES notation for potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide?
The canonical SMILES for potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide is CCc1cc(OC[B-](F)(F)F)ccc1Cl.[K+].
What is the InChIKey of potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide?
The InChIKey is XDHXEAVTWRPRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BClF3O.K/c1-2-7-5-8(3-4-9(7)11)15-6-10(12,13)14;/h3-5H,2,6H2,1H3;/q-1;+1.
What are the key properties of potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide?
potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide has a molecular weight of 276.54 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide is sourced from PubChem (CID 63701817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).