[2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide

C14H18BF4O- — CID 64738793

IUPAC[2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide
SMILESCC1CCC(Oc2ccc(F)cc2[B-](F)(F)F)CC1C
InChIInChI=1S/C14H18BF4O/c1-9-3-5-12(7-10(9)2)20-14-6-4-11(16)8-13(14)15(17,18)19/h4,6,8-10,12H,3,5,7H2,1-2H3/q-1
InChIKeyBGTJGVREFQFYNJ-UHFFFAOYSA-N
MW289.10 g/mol
LogP4.08
Rot. Bonds3

About [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide

[2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide (PubChem CID 64738793) has the molecular formula C14H18BF4O- and a molecular weight of 289.10 g/mol. Its IUPAC name is [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide
PubChem CID64738793
Molecular FormulaC14H18BF4O-
Molecular Weight289.10 g/mol
Exact Mass289.14
IUPAC Name[2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide
SMILESCC1CCC(Oc2ccc(F)cc2[B-](F)(F)F)CC1C
InChIInChI=1S/C14H18BF4O/c1-9-3-5-12(7-10(9)2)20-14-6-4-11(16)8-13(14)15(17,18)19/h4,6,8-10,12H,3,5,7H2,1-2H3/q-1
InChIKeyBGTJGVREFQFYNJ-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide
CID 64738792
trifluoro-[5-fluoro-2-(4-methylcyclohexyl)oxyphenyl]boranuide
CID 64747952
potassium [2-(3,4-dimethylcyclohexyl)oxyphenyl]-trifluoroboranuide
CID 64738388
(2-cyclohexyloxy-5-fluorophenyl)-trifluoroboranuide
CID 63705372
potassium [4-(3,4-dimethylcyclohexyl)oxy-2-methylphenyl]-trifluoroboranuide
CID 83137073
1-(3,4-dimethylcyclohexyl)oxy-2-methylbenzene
CID 64765260
trifluoro-[5-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]boranuide
CID 103135573
2-(3,4-dimethylcyclohexyl)oxy-5-methylbenzenecarbothioamide
CID 107929610
(1R)-1-[2-(3,4-dimethylcyclohexyl)oxyphenyl]ethanamine
CID 64744791
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909
[2-bromo-4-(3,4-dimethylcyclohexyl)oxy-3-fluorophenyl]methanamine
CID 107532712
1-(3,4-dimethylcyclohexyl)oxy-2-ethylbenzene
CID 64765860

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide?
The IUPAC name of [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide (CID 64738793) is [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide.
What is the SMILES notation for [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide?
The canonical SMILES for [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide is CC1CCC(Oc2ccc(F)cc2[B-](F)(F)F)CC1C.
What is the InChIKey of [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide?
The InChIKey is BGTJGVREFQFYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF4O/c1-9-3-5-12(7-10(9)2)20-14-6-4-11(16)8-13(14)15(17,18)19/h4,6,8-10,12H,3,5,7H2,1-2H3/q-1.
What are the key properties of [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide?
[2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide has a molecular weight of 289.10 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylcyclohexyl)oxy-5-fluorophenyl]-trifluoroboranuide is sourced from PubChem (CID 64738793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).