[3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide

C13H17BF3O- — CID 55232578

IUPAC[3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide
SMILESF[B-](F)(F)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C13H17BF3O/c15-14(16,17)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2/q-1
InChIKeyBSSSUSUSQPZJBT-UHFFFAOYSA-N
MW257.08 g/mol
LogP3.70
Rot. Bonds4

About [3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide

[3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide (PubChem CID 55232578) has the molecular formula C13H17BF3O- and a molecular weight of 257.08 g/mol. Its IUPAC name is [3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide
PubChem CID55232578
Molecular FormulaC13H17BF3O-
Molecular Weight257.08 g/mol
Exact Mass257.13
IUPAC Name[3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide
SMILESF[B-](F)(F)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C13H17BF3O/c15-14(16,17)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2/q-1
InChIKeyBSSSUSUSQPZJBT-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 53.70
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

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CID 60731171
cyclohexylmethoxybenzene
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(3-propoxyphenoxy)methylcyclooctane
CID 69097441
3-(cycloheptylmethoxy)benzaldehyde
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3-(cyclooctylmethoxy)benzoic acid
CID 58347494
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CID 61344449
1-bromo-2-[3-(cyclohexylmethoxy)phenyl]benzene
CID 166449839
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
3-(cyclohexylmethoxy)-N-propan-2-ylaniline
CID 68752296
1-(cyclohexylmethoxy)-4-phenylbenzene
CID 59950067
3-(cyclobutylmethoxy)benzaldehyde
CID 58027526

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide?
The IUPAC name of [3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide (CID 55232578) is [3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide.
What is the SMILES notation for [3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide?
The canonical SMILES for [3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide is F[B-](F)(F)c1cccc(OCC2CCCCC2)c1.
What is the InChIKey of [3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide?
The InChIKey is BSSSUSUSQPZJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF3O/c15-14(16,17)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2/q-1.
What are the key properties of [3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide?
[3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide has a molecular weight of 257.08 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylmethoxy)phenyl]-trifluoroboranuide is sourced from PubChem (CID 55232578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).