[(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate

C8H12F5NO3 — CID 67353131

IUPAC[(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@H]1[C@@H](O)CCCC1(F)F
InChIInChI=1S/C6H11F2NO.C2HF3O2/c7-6(8)3-1-2-4(10)5(6)9;3-2(4,5)1(6)7/h4-5,10H,1-3,9H2;(H,6,7)/t4-,5-;/m0./s1
InChIKeyZUKUBTQPAWVXMK-FHAQVOQBSA-N
MW265.18 g/mol
LogP-0.92
Rot. Bonds

About [(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate

[(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate (PubChem CID 67353131) has the molecular formula C8H12F5NO3 and a molecular weight of 265.18 g/mol. Its IUPAC name is [(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate
PubChem CID67353131
Molecular FormulaC8H12F5NO3
Molecular Weight265.18 g/mol
Exact Mass265.07
IUPAC Name[(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@H]1[C@@H](O)CCCC1(F)F
InChIInChI=1S/C6H11F2NO.C2HF3O2/c7-6(8)3-1-2-4(10)5(6)9;3-2(4,5)1(6)7/h4-5,10H,1-3,9H2;(H,6,7)/t4-,5-;/m0./s1
InChIKeyZUKUBTQPAWVXMK-FHAQVOQBSA-N
XLogP-0.92
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate (CID 67353131) is [(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+][C@H]1[C@@H](O)CCCC1(F)F.
What is the InChIKey of [(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is ZUKUBTQPAWVXMK-FHAQVOQBSA-N. The full InChI is InChI=1S/C6H11F2NO.C2HF3O2/c7-6(8)3-1-2-4(10)5(6)9;3-2(4,5)1(6)7/h4-5,10H,1-3,9H2;(H,6,7)/t4-,5-;/m0./s1.
What are the key properties of [(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate?
[(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 265.18 g/mol, XLogP of -0.92, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-2,2-difluoro-6-hydroxycyclohexyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 67353131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).