CID 175518962

C6H9B2F3N — CID 175518962

IUPAC—
SMILESCc1cc[nH]c1C.FB(F)F.[B]
InChIInChI=1S/C6H9N.BF3.B/c1-5-3-4-7-6(5)2;2-1(3)4;/h3-4,7H,1-2H3;;
InChIKeyYBSZGYRUFLBHGI-UHFFFAOYSA-N
MW173.76 g/mol
LogP2.13
Rot. Bonds

About CID 175518962

CID 175518962 (PubChem CID 175518962) has the molecular formula C6H9B2F3N and a molecular weight of 173.76 g/mol.

Molecular Properties

Compound NameCID 175518962
PubChem CID175518962
Molecular FormulaC6H9B2F3N
Molecular Weight173.76 g/mol
Exact Mass174.09
IUPAC Name—
SMILESCc1cc[nH]c1C.FB(F)F.[B]
InChIInChI=1S/C6H9N.BF3.B/c1-5-3-4-7-6(5)2;2-1(3)4;/h3-4,7H,1-2H3;;
InChIKeyYBSZGYRUFLBHGI-UHFFFAOYSA-N
XLogP2.13
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.76
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2,3-dimethyl-1H-pyrrole;pyridine
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CID 152759460
2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine
CID 175522930
CID 174539073
CID 174539073
3,4-dimethyl-1H-pyridin-2-one;ethane
CID 177021392
2-methyl-3-(trifluoromethyl)-1H-pyridine-4-thione
CID 135194138
2-methyl-3-phenyl-1H-pyrrole
CID 10419429
3-methyl-2-prop-1-enyl-1H-pyrrole
CID 123712254
ethane;7-fluoro-6-methyl-1H-indole
CID 144716067
3-[(Z)-4-fluoro-3-methylidenepent-1-enyl]-2-methyl-1H-pyrrole
CID 153376226
8-fluoro-5-methyl-2H-isoquinolin-1-one
CID 114517488

Frequently Asked Questions

What is the IUPAC name of CID 175518962?
The IUPAC name of CID 175518962 (CID 175518962) is not available.
What is the SMILES notation for CID 175518962?
The canonical SMILES for CID 175518962 is Cc1cc[nH]c1C.FB(F)F.[B].
What is the InChIKey of CID 175518962?
The InChIKey is YBSZGYRUFLBHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N.BF3.B/c1-5-3-4-7-6(5)2;2-1(3)4;/h3-4,7H,1-2H3;;.
What are the key properties of CID 175518962?
CID 175518962 has a molecular weight of 173.76 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175518962 is sourced from PubChem (CID 175518962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).