CID 159037299

C21H23BF3N2S — CID 159037299

IUPAC—
SMILESCCc1cnc[nH]1.CSc1ccccc1[B]CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15BF3S.C5H8N2/c1-21-15-8-3-2-7-14(15)17-10-9-12-5-4-6-13(11-12)16(18,19)20;1-2-5-3-6-4-7-5/h2-8,11H,9-10H2,1H3;3-4H,2H2,1H3,(H,6,7)
InChIKeyVOPUHEBQODSZKO-UHFFFAOYSA-N
MW403.30 g/mol
LogP5.39
Rot. Bonds6

About CID 159037299

CID 159037299 (PubChem CID 159037299) has the molecular formula C21H23BF3N2S and a molecular weight of 403.30 g/mol.

Molecular Properties

Compound NameCID 159037299
PubChem CID159037299
Molecular FormulaC21H23BF3N2S
Molecular Weight403.30 g/mol
Exact Mass403.16
IUPAC Name—
SMILESCCc1cnc[nH]1.CSc1ccccc1[B]CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H15BF3S.C5H8N2/c1-21-15-8-3-2-7-14(15)17-10-9-12-5-4-6-13(11-12)16(18,19)20;1-2-5-3-6-4-7-5/h2-8,11H,9-10H2,1H3;3-4H,2H2,1H3,(H,6,7)
InChIKeyVOPUHEBQODSZKO-UHFFFAOYSA-N
XLogP5.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.30
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 158491627
5-[3-[(2-methylsulfanylphenyl)methoxy]propyl]-1H-imidazole
CID 70248146
1-[3-(trifluoromethyl)phenyl]hexan-3-ol
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5-[(3-fluorophenyl)methyl]-1H-imidazole;hydrochloride
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5-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one;hydrochloride
CID 141001712
1-[3-(trifluoromethyl)phenyl]heptan-4-ol
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ethoxy-dimethoxy-[2-[3-(trifluoromethyl)phenyl]ethyl]silane
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2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377

Frequently Asked Questions

What is the IUPAC name of CID 159037299?
The IUPAC name of CID 159037299 (CID 159037299) is not available.
What is the SMILES notation for CID 159037299?
The canonical SMILES for CID 159037299 is CCc1cnc[nH]1.CSc1ccccc1[B]CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of CID 159037299?
The InChIKey is VOPUHEBQODSZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BF3S.C5H8N2/c1-21-15-8-3-2-7-14(15)17-10-9-12-5-4-6-13(11-12)16(18,19)20;1-2-5-3-6-4-7-5/h2-8,11H,9-10H2,1H3;3-4H,2H2,1H3,(H,6,7).
What are the key properties of CID 159037299?
CID 159037299 has a molecular weight of 403.30 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159037299 is sourced from PubChem (CID 159037299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).