1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine

C19H29BFNO3 — CID 86710995

IUPAC1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine
SMILESCC1(C)OB(c2ccc(OC3CCN(CCF)CC3)cc2)OC1(C)C
InChIInChI=1S/C19H29BFNO3/c1-18(2)19(3,4)25-20(24-18)15-5-7-16(8-6-15)23-17-9-12-22(13-10-17)14-11-21/h5-8,17H,9-14H2,1-4H3
InChIKeyWXCVTIRXHJLPKJ-UHFFFAOYSA-N
MW349.26 g/mol
LogP2.80
Rot. Bonds5

About 1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine

1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine (PubChem CID 86710995) has the molecular formula C19H29BFNO3 and a molecular weight of 349.26 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine.

Molecular Properties

Compound Name1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine
PubChem CID86710995
Molecular FormulaC19H29BFNO3
Molecular Weight349.26 g/mol
Exact Mass349.22
IUPAC Name1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine
SMILESCC1(C)OB(c2ccc(OC3CCN(CCF)CC3)cc2)OC1(C)C
InChIInChI=1S/C19H29BFNO3/c1-18(2)19(3,4)25-20(24-18)15-5-7-16(8-6-15)23-17-9-12-22(13-10-17)14-11-21/h5-8,17H,9-14H2,1-4H3
InChIKeyWXCVTIRXHJLPKJ-UHFFFAOYSA-N
XLogP2.80
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Morpholin-4-ylethoxy)benzeneboronic acid, pinacol ester
CID 4625910
1-[3-(4-Methoxyphenoxy)propyl]-3-methylpiperidine
CID 2923449
1-(4-Fluorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 4565713
1-(3-Fluorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 5308143
1-[3-(4-Fluorophenoxy)propyl]-2-methylpiperidine
CID 54151521
1-[3-(4-Fluorophenoxy)propyl]piperidine
CID 2058916
1-[3-(4-Fluorophenoxy)propyl]-3,5-dimethylpiperidine
CID 133739041
4-(3-(Dimethylamino)propoxy)benzeneboronic acid, pinacol ester
CID 24229609
4-(2-(Dimethylamino)ethoxy)benzeneboronic acid, pinacol ester
CID 42598924
{3-[2-(Piperidin-1-yl)ethoxy]phenyl}boronic acid
CID 43327888
Dimethyl((2-(3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)ethyl))amine
CID 54594420
1-(3-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)propyl)pyrrolidine
CID 67587734

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine?
The IUPAC name of 1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine (CID 86710995) is 1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine.
What is the SMILES notation for 1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine?
The canonical SMILES for 1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine is CC1(C)OB(c2ccc(OC3CCN(CCF)CC3)cc2)OC1(C)C.
What is the InChIKey of 1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine?
The InChIKey is WXCVTIRXHJLPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BFNO3/c1-18(2)19(3,4)25-20(24-18)15-5-7-16(8-6-15)23-17-9-12-22(13-10-17)14-11-21/h5-8,17H,9-14H2,1-4H3.
What are the key properties of 1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine?
1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine has a molecular weight of 349.26 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine is sourced from PubChem (CID 86710995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).