CID 173375065

C7H12BF3N — CID 173375065

IUPAC—
SMILESCc1ccc(N)cc1.F.F.F.[B]
InChIInChI=1S/C7H9N.B.3FH/c1-6-2-4-7(8)5-3-6;;;;/h2-5H,8H2,1H3;;3*1H
InChIKeyRJWHJAIGLSQVDC-UHFFFAOYSA-N
MW177.99 g/mol
LogP1.65
Rot. Bonds

About CID 173375065

CID 173375065 (PubChem CID 173375065) has the molecular formula C7H12BF3N and a molecular weight of 177.99 g/mol.

Molecular Properties

Compound NameCID 173375065
PubChem CID173375065
Molecular FormulaC7H12BF3N
Molecular Weight177.99 g/mol
Exact Mass178.10
IUPAC Name—
SMILESCc1ccc(N)cc1.F.F.F.[B]
InChIInChI=1S/C7H9N.B.3FH/c1-6-2-4-7(8)5-3-6;;;;/h2-5H,8H2,1H3;;3*1H
InChIKeyRJWHJAIGLSQVDC-UHFFFAOYSA-N
XLogP1.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.99
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173375065?
The IUPAC name of CID 173375065 (CID 173375065) is not available.
What is the SMILES notation for CID 173375065?
The canonical SMILES for CID 173375065 is Cc1ccc(N)cc1.F.F.F.[B].
What is the InChIKey of CID 173375065?
The InChIKey is RJWHJAIGLSQVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.B.3FH/c1-6-2-4-7(8)5-3-6;;;;/h2-5H,8H2,1H3;;3*1H.
What are the key properties of CID 173375065?
CID 173375065 has a molecular weight of 177.99 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173375065 is sourced from PubChem (CID 173375065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).