1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride

C9HF11O3 — CID 58854936

IUPAC1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride
SMILESO=C(F)C1(F)C(F)C(F)(C(=O)F)C(F)(F)C(F)(C(=O)F)C1(F)F
InChIInChI=1S/C9HF11O3/c10-1-5(14,2(11)21)8(17,18)7(16,4(13)23)9(19,20)6(1,15)3(12)22/h1H
InChIKeyZKAFZYQVPGNOKE-UHFFFAOYSA-N
MW366.08 g/mol
LogP2.22
Rot. Bonds3

About 1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride

1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride (PubChem CID 58854936) has the molecular formula C9HF11O3 and a molecular weight of 366.08 g/mol. Its IUPAC name is 1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride.

Molecular Properties

Compound Name1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride
PubChem CID58854936
Molecular FormulaC9HF11O3
Molecular Weight366.08 g/mol
Exact Mass365.98
IUPAC Name1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride
SMILESO=C(F)C1(F)C(F)C(F)(C(=O)F)C(F)(F)C(F)(C(=O)F)C1(F)F
InChIInChI=1S/C9HF11O3/c10-1-5(14,2(11)21)8(17,18)7(16,4(13)23)9(19,20)6(1,15)3(12)22/h1H
InChIKeyZKAFZYQVPGNOKE-UHFFFAOYSA-N
XLogP2.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.08
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,5,5,6,6-nonafluorooxane-4-carbonyl fluoride
CID 11403631
1,2,2,3,3,4,5,5,6,6-decafluoro-4-fluorosulfonylcyclohexane-1-carbonyl fluoride
CID 19807657
1,2,2,3,3,4-hexafluorocyclobutane-1-carbonyl chloride
CID 162536529
2,2,3,3,4,4,5,5,6,6-decafluorocyclohexane-1,1-dicarbonyl fluoride
CID 88638074
2,2,4,4,6,6,8,8,9,10-decafluoroadamantane-1,3,5,7-tetrol
CID 89354579
3-fluoro-2,2-bis(fluoromethyl)propan-1-ol;3-fluoro-2,2-bis(fluoromethyl)propanoyl fluoride;[1,2,2,3,4,4,5,6,6-nonafluoro-3,5-bis(hydroxymethyl)cyclohexyl]methanol;1,2,2,3,4,4,5,6,6-nonafluorocyclohexane-1,3,5-tricarbonyl fluoride
CID 159928769
1,2,2,3,3,4-hexafluorocyclobutan-1-ol
CID 91449587
1,2,2,3,3,4,4,5,5-nonafluorocyclopentane-1-carbonyl chloride
CID 141293641
acetic acid;3,3-difluorocyclobutane-1-thiol
CID 175132258
2,2,3-trifluorothiirane
CID 54324343
2,2,4,4,6,6,8,8,9,9,10-undecafluoroadamantane-1,3,5,7-tetrol
CID 89354580
1,1,2,2,3,3,4,5,5,6-decafluorocyclohexane
CID 23233742

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride?
The IUPAC name of 1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride (CID 58854936) is 1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride.
What is the SMILES notation for 1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride?
The canonical SMILES for 1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride is O=C(F)C1(F)C(F)C(F)(C(=O)F)C(F)(F)C(F)(C(=O)F)C1(F)F.
What is the InChIKey of 1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride?
The InChIKey is ZKAFZYQVPGNOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF11O3/c10-1-5(14,2(11)21)8(17,18)7(16,4(13)23)9(19,20)6(1,15)3(12)22/h1H.
What are the key properties of 1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride?
1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride has a molecular weight of 366.08 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,4,4,5,6-octafluorocyclohexane-1,3,5-tricarbonyl fluoride is sourced from PubChem (CID 58854936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).