CID 144790019

C7H5BF3N — CID 144790019

IUPAC—
SMILES[B]c1cnc(C(F)(F)F)cc1C
InChIInChI=1S/C7H5BF3N/c1-4-2-6(7(9,10)11)12-3-5(4)8/h2-3H,1H3
InChIKeyYCRPUHWXOSYUJT-UHFFFAOYSA-N
MW170.93 g/mol
LogP1.20
Rot. Bonds

About CID 144790019

CID 144790019 (PubChem CID 144790019) has the molecular formula C7H5BF3N and a molecular weight of 170.93 g/mol.

Molecular Properties

Compound NameCID 144790019
PubChem CID144790019
Molecular FormulaC7H5BF3N
Molecular Weight170.93 g/mol
Exact Mass171.05
IUPAC Name—
SMILES[B]c1cnc(C(F)(F)F)cc1C
InChIInChI=1S/C7H5BF3N/c1-4-2-6(7(9,10)11)12-3-5(4)8/h2-3H,1H3
InChIKeyYCRPUHWXOSYUJT-UHFFFAOYSA-N
XLogP1.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.93
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Ethionamide
CID 2761171
3-Methylpyridine
CID 7970
4-Methylpyridine
CID 7963
4-Vinylpyridine
CID 7502
2-Methylpyridine
CID 7975
Myosmine
CID 442649
2-Vinylpyridine
CID 7521
5-Ethyl-2-methylpyridine
CID 7728
2,4-Dimethylpyridine
CID 7936
3-Ethylpyridine
CID 10823
3-Butylpyridine
CID 10874
3-Pentylpyridine
CID 238307

Frequently Asked Questions

What is the IUPAC name of CID 144790019?
The IUPAC name of CID 144790019 (CID 144790019) is not available.
What is the SMILES notation for CID 144790019?
The canonical SMILES for CID 144790019 is [B]c1cnc(C(F)(F)F)cc1C.
What is the InChIKey of CID 144790019?
The InChIKey is YCRPUHWXOSYUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF3N/c1-4-2-6(7(9,10)11)12-3-5(4)8/h2-3H,1H3.
What are the key properties of CID 144790019?
CID 144790019 has a molecular weight of 170.93 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144790019 is sourced from PubChem (CID 144790019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).