CID 174047425

C13H17BFN3 — CID 174047425

IUPAC—
SMILES[B]C1=CC2C(N=C(C)N2C2CCNCC2)C(F)=C1
InChIInChI=1S/C13H17BFN3/c1-8-17-13-11(15)6-9(14)7-12(13)18(8)10-2-4-16-5-3-10/h6-7,10,12-13,16H,2-5H2,1H3
InChIKeyWPVKRYUSXOYGJY-UHFFFAOYSA-N
MW245.11 g/mol
LogP1.13
Rot. Bonds1

About CID 174047425

CID 174047425 (PubChem CID 174047425) has the molecular formula C13H17BFN3 and a molecular weight of 245.11 g/mol.

Molecular Properties

Compound NameCID 174047425
PubChem CID174047425
Molecular FormulaC13H17BFN3
Molecular Weight245.11 g/mol
Exact Mass245.15
IUPAC Name—
SMILES[B]C1=CC2C(N=C(C)N2C2CCNCC2)C(F)=C1
InChIInChI=1S/C13H17BFN3/c1-8-17-13-11(15)6-9(14)7-12(13)18(8)10-2-4-16-5-3-10/h6-7,10,12-13,16H,2-5H2,1H3
InChIKeyWPVKRYUSXOYGJY-UHFFFAOYSA-N
XLogP1.13
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.11
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 CID 174047425?
The IUPAC name of CID 174047425 (CID 174047425) is not available.
What is the SMILES notation for CID 174047425?
The canonical SMILES for CID 174047425 is [B]C1=CC2C(N=C(C)N2C2CCNCC2)C(F)=C1.
What is the InChIKey of CID 174047425?
The InChIKey is WPVKRYUSXOYGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BFN3/c1-8-17-13-11(15)6-9(14)7-12(13)18(8)10-2-4-16-5-3-10/h6-7,10,12-13,16H,2-5H2,1H3.
What are the key properties of CID 174047425?
CID 174047425 has a molecular weight of 245.11 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174047425 is sourced from PubChem (CID 174047425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).