CID 174835367

C8H12BClF3Na — CID 174835367

IUPAC—
SMILESF.F.F.[B]C(Cl)Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C8H8BCl.3FH.Na.H/c9-8(10)6-7-4-2-1-3-5-7;;;;;/h1-5,8H,6H2;3*1H;;/q;;;;+1;-1
InChIKeyMHGBJSYMEXTSND-UHFFFAOYSA-N
MW234.43 g/mol
LogP-0.46
Rot. Bonds2

About CID 174835367

CID 174835367 (PubChem CID 174835367) has the molecular formula C8H12BClF3Na and a molecular weight of 234.43 g/mol.

Molecular Properties

Compound NameCID 174835367
PubChem CID174835367
Molecular FormulaC8H12BClF3Na
Molecular Weight234.43 g/mol
Exact Mass234.06
IUPAC Name—
SMILESF.F.F.[B]C(Cl)Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C8H8BCl.3FH.Na.H/c9-8(10)6-7-4-2-1-3-5-7;;;;;/h1-5,8H,6H2;3*1H;;/q;;;;+1;-1
InChIKeyMHGBJSYMEXTSND-UHFFFAOYSA-N
XLogP-0.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 165024954
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CID 160760295
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CID 70390373
sodium;hydride;1-phenylpropan-2-ol
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N-deuterio-1-phenylpropan-2-amine
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(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of CID 174835367?
The IUPAC name of CID 174835367 (CID 174835367) is not available.
What is the SMILES notation for CID 174835367?
The canonical SMILES for CID 174835367 is F.F.F.[B]C(Cl)Cc1ccccc1.[H-].[Na+].
What is the InChIKey of CID 174835367?
The InChIKey is MHGBJSYMEXTSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BCl.3FH.Na.H/c9-8(10)6-7-4-2-1-3-5-7;;;;;/h1-5,8H,6H2;3*1H;;/q;;;;+1;-1.
What are the key properties of CID 174835367?
CID 174835367 has a molecular weight of 234.43 g/mol, XLogP of -0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174835367 is sourced from PubChem (CID 174835367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).