3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile

C13H16BFN2 — CID 177194285

IUPAC3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile
SMILESN#CB1CCC(C(CN)c2ccc(F)cc2)C1
InChIInChI=1S/C13H16BFN2/c15-12-3-1-10(2-4-12)13(8-16)11-5-6-14(7-11)9-17/h1-4,11,13H,5-8,16H2
InChIKeyGEAOYHNQGUPDGA-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.45
Rot. Bonds3

About 3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile

3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile (PubChem CID 177194285) has the molecular formula C13H16BFN2 and a molecular weight of 230.10 g/mol. Its IUPAC name is 3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile.

Molecular Properties

Compound Name3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile
PubChem CID177194285
Molecular FormulaC13H16BFN2
Molecular Weight230.10 g/mol
Exact Mass230.14
IUPAC Name3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile
SMILESN#CB1CCC(C(CN)c2ccc(F)cc2)C1
InChIInChI=1S/C13H16BFN2/c15-12-3-1-10(2-4-12)13(8-16)11-5-6-14(7-11)9-17/h1-4,11,13H,5-8,16H2
InChIKeyGEAOYHNQGUPDGA-UHFFFAOYSA-N
XLogP2.45
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.45
H-Bond Donors ≤ 51
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 3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile?
The IUPAC name of 3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile (CID 177194285) is 3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile.
What is the SMILES notation for 3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile?
The canonical SMILES for 3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile is N#CB1CCC(C(CN)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile?
The InChIKey is GEAOYHNQGUPDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BFN2/c15-12-3-1-10(2-4-12)13(8-16)11-5-6-14(7-11)9-17/h1-4,11,13H,5-8,16H2.
What are the key properties of 3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile?
3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile has a molecular weight of 230.10 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-fluorophenyl)ethyl]borolane-1-carbonitrile is sourced from PubChem (CID 177194285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).