CID 87197616

C8HBaF15O2 — CID 87197616

IUPAC—
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ba]
InChIInChI=1S/C8HF15O2.Ba/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);
InChIKeyMNXZXXGULXYPIB-UHFFFAOYSA-N
MW551.39 g/mol
LogP4.06
Rot. Bonds6

About CID 87197616

CID 87197616 (PubChem CID 87197616) has the molecular formula C8HBaF15O2 and a molecular weight of 551.39 g/mol.

Molecular Properties

Compound NameCID 87197616
PubChem CID87197616
Molecular FormulaC8HBaF15O2
Molecular Weight551.39 g/mol
Exact Mass551.88
IUPAC Name—
SMILESO=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ba]
InChIInChI=1S/C8HF15O2.Ba/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);
InChIKeyMNXZXXGULXYPIB-UHFFFAOYSA-N
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
CID 162574221
silver;2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
CID 142472251
CID 87771874
CID 87771874
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
CID 87460602
azane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid
CID 122236803
azane;bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid)
CID 175748191
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 170845067
alumane;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 175046918
lithium;hydride;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 173098001
methanol;2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid
CID 175541225
2,2,3,3,4,4,5,5,6,6-decafluoroheptanedioic acid
CID 4118201

Frequently Asked Questions

What is the IUPAC name of CID 87197616?
The IUPAC name of CID 87197616 (CID 87197616) is not available.
What is the SMILES notation for CID 87197616?
The canonical SMILES for CID 87197616 is O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Ba].
What is the InChIKey of CID 87197616?
The InChIKey is MNXZXXGULXYPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF15O2.Ba/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);.
What are the key properties of CID 87197616?
CID 87197616 has a molecular weight of 551.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87197616 is sourced from PubChem (CID 87197616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).