CID 67872318

C16H15Cl3NaO2 — CID 67872318

IUPAC—
SMILESCOc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1.[Na]
InChIInChI=1S/C16H15Cl3O2.Na/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12;/h3-10,15H,1-2H3;
InChIKeyFXAMYYBHIZLFLR-UHFFFAOYSA-N
MW368.64 g/mol
LogP4.83
Rot. Bonds4

About CID 67872318

CID 67872318 (PubChem CID 67872318) has the molecular formula C16H15Cl3NaO2 and a molecular weight of 368.64 g/mol.

Molecular Properties

Compound NameCID 67872318
PubChem CID67872318
Molecular FormulaC16H15Cl3NaO2
Molecular Weight368.64 g/mol
Exact Mass367.00
IUPAC Name—
SMILESCOc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1.[Na]
InChIInChI=1S/C16H15Cl3O2.Na/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12;/h3-10,15H,1-2H3;
InChIKeyFXAMYYBHIZLFLR-UHFFFAOYSA-N
XLogP4.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 67872318?
The IUPAC name of CID 67872318 (CID 67872318) is not available.
What is the SMILES notation for CID 67872318?
The canonical SMILES for CID 67872318 is COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1.[Na].
What is the InChIKey of CID 67872318?
The InChIKey is FXAMYYBHIZLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3O2.Na/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12;/h3-10,15H,1-2H3;.
What are the key properties of CID 67872318?
CID 67872318 has a molecular weight of 368.64 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67872318 is sourced from PubChem (CID 67872318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).