CID 58945024

C6H9BF3N — CID 58945024

IUPAC—
SMILES[B]C1CN(C)CC1C(F)(F)F
InChIInChI=1S/C6H9BF3N/c1-11-2-4(5(7)3-11)6(8,9)10/h4-5H,2-3H2,1H3
InChIKeySIGUDNUSOBDNPU-UHFFFAOYSA-N
MW162.95 g/mol
LogP1.07
Rot. Bonds

About CID 58945024

CID 58945024 (PubChem CID 58945024) has the molecular formula C6H9BF3N and a molecular weight of 162.95 g/mol.

Molecular Properties

Compound NameCID 58945024
PubChem CID58945024
Molecular FormulaC6H9BF3N
Molecular Weight162.95 g/mol
Exact Mass163.08
IUPAC Name—
SMILES[B]C1CN(C)CC1C(F)(F)F
InChIInChI=1S/C6H9BF3N/c1-11-2-4(5(7)3-11)6(8,9)10/h4-5H,2-3H2,1H3
InChIKeySIGUDNUSOBDNPU-UHFFFAOYSA-N
XLogP1.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.95
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 58945024?
The IUPAC name of CID 58945024 (CID 58945024) is not available.
What is the SMILES notation for CID 58945024?
The canonical SMILES for CID 58945024 is [B]C1CN(C)CC1C(F)(F)F.
What is the InChIKey of CID 58945024?
The InChIKey is SIGUDNUSOBDNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BF3N/c1-11-2-4(5(7)3-11)6(8,9)10/h4-5H,2-3H2,1H3.
What are the key properties of CID 58945024?
CID 58945024 has a molecular weight of 162.95 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58945024 is sourced from PubChem (CID 58945024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).