trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide

C13H16BF4O- — CID 64747952

IUPACtrifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide
SMILESCC1CCC(Oc2ccc(F)cc2[B-](F)(F)F)CC1
InChIInChI=1S/C13H16BF4O/c1-9-2-5-11(6-3-9)19-13-7-4-10(15)8-12(13)14(16,17)18/h4,7-9,11H,2-3,5-6H2,1H3/q-1
InChIKeyKNARBZZBMPEDOV-UHFFFAOYSA-N
MW275.07 g/mol
LogP3.84
Rot. Bonds3

About trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide

trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide (PubChem CID 64747952) has the molecular formula C13H16BF4O- and a molecular weight of 275.07 g/mol. Its IUPAC name is trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide
PubChem CID64747952
Molecular FormulaC13H16BF4O-
Molecular Weight275.07 g/mol
Exact Mass275.12
IUPAC Nametrifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide
SMILESCC1CCC(Oc2ccc(F)cc2[B-](F)(F)F)CC1
InChIInChI=1S/C13H16BF4O/c1-9-2-5-11(6-3-9)19-13-7-4-10(15)8-12(13)14(16,17)18/h4,7-9,11H,2-3,5-6H2,1H3/q-1
InChIKeyKNARBZZBMPEDOV-UHFFFAOYSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 53.84
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 trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide?
The IUPAC name of trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide (CID 64747952) is trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide.
What is the SMILES notation for trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide?
The canonical SMILES for trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide is CC1CCC(Oc2ccc(F)cc2[B-](F)(F)F)CC1.
What is the InChIKey of trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide?
The InChIKey is KNARBZZBMPEDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BF4O/c1-9-2-5-11(6-3-9)19-13-7-4-10(15)8-12(13)14(16,17)18/h4,7-9,11H,2-3,5-6H2,1H3/q-1.
What are the key properties of trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide?
trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide has a molecular weight of 275.07 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide is sourced from PubChem (CID 64747952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).