CID 170997456

C15H3CrF18O6-3 — CID 170997456

IUPAC—
SMILESO=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cr]
InChIInChI=1S/3C5H2F6O2.Cr/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/p-3/b3*2-1-;
InChIKeyHWKPDQBCGOIWGE-JVUUZWNBSA-K
MW673.14 g/mol
LogP2.77
Rot. Bonds3

About CID 170997456

CID 170997456 (PubChem CID 170997456) has the molecular formula C15H3CrF18O6-3 and a molecular weight of 673.14 g/mol.

Molecular Properties

Compound NameCID 170997456
PubChem CID170997456
Molecular FormulaC15H3CrF18O6-3
Molecular Weight673.14 g/mol
Exact Mass672.91
IUPAC Name—
SMILESO=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cr]
InChIInChI=1S/3C5H2F6O2.Cr/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/p-3/b3*2-1-;
InChIKeyHWKPDQBCGOIWGE-JVUUZWNBSA-K
XLogP2.77
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.14
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 170997456?
The IUPAC name of CID 170997456 (CID 170997456) is not available.
What is the SMILES notation for CID 170997456?
The canonical SMILES for CID 170997456 is O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.O=C(/C=C(\[O-])C(F)(F)F)C(F)(F)F.[Cr].
What is the InChIKey of CID 170997456?
The InChIKey is HWKPDQBCGOIWGE-JVUUZWNBSA-K. The full InChI is InChI=1S/3C5H2F6O2.Cr/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/p-3/b3*2-1-;.
What are the key properties of CID 170997456?
CID 170997456 has a molecular weight of 673.14 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170997456 is sourced from PubChem (CID 170997456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).