[2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid

C21H32BFO2 — CID 66824573

IUPAC[2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid
SMILESCCCC1([C@@]2(c3ccccc3B(O)O)CCC[C@H](F)C2)CCCCC1
InChIInChI=1S/C21H32BFO2/c1-2-12-20(13-6-3-7-14-20)21(15-8-9-17(23)16-21)18-10-4-5-11-19(18)22(24)25/h4-5,10-11,17,24-25H,2-3,6-9,12-16H2,1H3/t17-,21-/m0/s1
InChIKeyKPXWDJDKTRLJSG-UWJYYQICSA-N
MW346.30 g/mol
LogP4.27
Rot. Bonds5

About [2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid

[2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid (PubChem CID 66824573) has the molecular formula C21H32BFO2 and a molecular weight of 346.30 g/mol. Its IUPAC name is [2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid
PubChem CID66824573
Molecular FormulaC21H32BFO2
Molecular Weight346.30 g/mol
Exact Mass346.25
IUPAC Name[2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid
SMILESCCCC1([C@@]2(c3ccccc3B(O)O)CCC[C@H](F)C2)CCCCC1
InChIInChI=1S/C21H32BFO2/c1-2-12-20(13-6-3-7-14-20)21(15-8-9-17(23)16-21)18-10-4-5-11-19(18)22(24)25/h4-5,10-11,17,24-25H,2-3,6-9,12-16H2,1H3/t17-,21-/m0/s1
InChIKeyKPXWDJDKTRLJSG-UWJYYQICSA-N
XLogP4.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid?
The IUPAC name of [2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid (CID 66824573) is [2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid?
The canonical SMILES for [2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid is CCCC1([C@@]2(c3ccccc3B(O)O)CCC[C@H](F)C2)CCCCC1.
What is the InChIKey of [2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid?
The InChIKey is KPXWDJDKTRLJSG-UWJYYQICSA-N. The full InChI is InChI=1S/C21H32BFO2/c1-2-12-20(13-6-3-7-14-20)21(15-8-9-17(23)16-21)18-10-4-5-11-19(18)22(24)25/h4-5,10-11,17,24-25H,2-3,6-9,12-16H2,1H3/t17-,21-/m0/s1.
What are the key properties of [2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid?
[2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid has a molecular weight of 346.30 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,3S)-3-fluoro-1-(1-propylcyclohexyl)cyclohexyl]phenyl]boronic acid is sourced from PubChem (CID 66824573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).