[3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide

C14H19BF3O- — CID 63862168

IUPAC[3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide
SMILESCCC1CCCCC1Oc1cccc([B-](F)(F)F)c1
InChIInChI=1S/C14H19BF3O/c1-2-11-6-3-4-9-14(11)19-13-8-5-7-12(10-13)15(16,17)18/h5,7-8,10-11,14H,2-4,6,9H2,1H3/q-1
InChIKeyLTOCTDZXQHGIQG-UHFFFAOYSA-N
MW271.11 g/mol
LogP4.09
Rot. Bonds4

About [3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide

[3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide (PubChem CID 63862168) has the molecular formula C14H19BF3O- and a molecular weight of 271.11 g/mol. Its IUPAC name is [3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide
PubChem CID63862168
Molecular FormulaC14H19BF3O-
Molecular Weight271.11 g/mol
Exact Mass271.15
IUPAC Name[3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide
SMILESCCC1CCCCC1Oc1cccc([B-](F)(F)F)c1
InChIInChI=1S/C14H19BF3O/c1-2-11-6-3-4-9-14(11)19-13-8-5-7-12(10-13)15(16,17)18/h5,7-8,10-11,14H,2-4,6,9H2,1H3/q-1
InChIKeyLTOCTDZXQHGIQG-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide?
The IUPAC name of [3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide (CID 63862168) is [3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide.
What is the SMILES notation for [3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide?
The canonical SMILES for [3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide is CCC1CCCCC1Oc1cccc([B-](F)(F)F)c1.
What is the InChIKey of [3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide?
The InChIKey is LTOCTDZXQHGIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF3O/c1-2-11-6-3-4-9-14(11)19-13-8-5-7-12(10-13)15(16,17)18/h5,7-8,10-11,14H,2-4,6,9H2,1H3/q-1.
What are the key properties of [3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide?
[3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide has a molecular weight of 271.11 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylcyclohexyl)oxyphenyl]-trifluoroboranuide is sourced from PubChem (CID 63862168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).