CID 158400952

C6H8BFN — CID 158400952

IUPAC—
SMILESF.Nc1ccccc1.[B]
InChIInChI=1S/C6H7N.B.FH/c7-6-4-2-1-3-5-6;;/h1-5H,7H2;;1H
InChIKeyAAKZWNYLIWJJQP-UHFFFAOYSA-N
MW123.95 g/mol
LogP1.04
Rot. Bonds

About CID 158400952

CID 158400952 (PubChem CID 158400952) has the molecular formula C6H8BFN and a molecular weight of 123.95 g/mol.

Molecular Properties

Compound NameCID 158400952
PubChem CID158400952
Molecular FormulaC6H8BFN
Molecular Weight123.95 g/mol
Exact Mass124.07
IUPAC Name—
SMILESF.Nc1ccccc1.[B]
InChIInChI=1S/C6H7N.B.FH/c7-6-4-2-1-3-5-6;;/h1-5H,7H2;;1H
InChIKeyAAKZWNYLIWJJQP-UHFFFAOYSA-N
XLogP1.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.95
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

aniline;sulfane;hydrofluoride
CID 174744569
aniline;mercury
CID 54604260
aniline;mercury(2+)
CID 23616182
aniline;azane
CID 171780637
aniline;niobium
CID 161015220
aniline;carbanide;hafnium
CID 158735732
zinc;aniline;dichloride
CID 70636252
aniline;pentakis(oxygen(2-));bis(vanadium)
CID 173287766
magnesium;aniline;carbanide
CID 87207909
sodium;aniline;hydride;dihydrate
CID 173275717
aniline;methanol
CID 140536335
aniline;methylphosphane
CID 142605603

Frequently Asked Questions

What is the IUPAC name of CID 158400952?
The IUPAC name of CID 158400952 (CID 158400952) is not available.
What is the SMILES notation for CID 158400952?
The canonical SMILES for CID 158400952 is F.Nc1ccccc1.[B].
What is the InChIKey of CID 158400952?
The InChIKey is AAKZWNYLIWJJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.B.FH/c7-6-4-2-1-3-5-6;;/h1-5H,7H2;;1H.
What are the key properties of CID 158400952?
CID 158400952 has a molecular weight of 123.95 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158400952 is sourced from PubChem (CID 158400952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).