CID 172801487

C6HF5Na — CID 172801487

IUPAC—
SMILESFc1cc(F)c(F)c(F)c1F.[Na]
InChIInChI=1S/C6HF5.Na/c7-2-1-3(8)5(10)6(11)4(2)9;/h1H;
InChIKeyQXSSJILDZZTLQT-UHFFFAOYSA-N
MW191.05 g/mol
LogP2.00
Rot. Bonds

About CID 172801487

CID 172801487 (PubChem CID 172801487) has the molecular formula C6HF5Na and a molecular weight of 191.05 g/mol.

Molecular Properties

Compound NameCID 172801487
PubChem CID172801487
Molecular FormulaC6HF5Na
Molecular Weight191.05 g/mol
Exact Mass190.99
IUPAC Name—
SMILESFc1cc(F)c(F)c(F)c1F.[Na]
InChIInChI=1S/C6HF5.Na/c7-2-1-3(8)5(10)6(11)4(2)9;/h1H;
InChIKeyQXSSJILDZZTLQT-UHFFFAOYSA-N
XLogP2.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.05
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172801487?
The IUPAC name of CID 172801487 (CID 172801487) is not available.
What is the SMILES notation for CID 172801487?
The canonical SMILES for CID 172801487 is Fc1cc(F)c(F)c(F)c1F.[Na].
What is the InChIKey of CID 172801487?
The InChIKey is QXSSJILDZZTLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5.Na/c7-2-1-3(8)5(10)6(11)4(2)9;/h1H;.
What are the key properties of CID 172801487?
CID 172801487 has a molecular weight of 191.05 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172801487 is sourced from PubChem (CID 172801487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).