dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile

C7HBF7K2NO3 — CID 172796604

IUPACdipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile
SMILESN#CC1(F)C(F)C(F)=C(F)C(F)(OB([O-])[O-])C1(F)F.[K+].[K+]
InChIInChI=1S/C7HBF7NO3.2K/c9-2-3(10)5(12,1-16)7(14,15)6(13,4(2)11)19-8(17)18;;/h3H;;/q-2;2*+1
InChIKeyQHBZJWPQYFSZAV-UHFFFAOYSA-N
MW369.08 g/mol
LogP-6.25
Rot. Bonds2

About dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile

dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile (PubChem CID 172796604) has the molecular formula C7HBF7K2NO3 and a molecular weight of 369.08 g/mol. Its IUPAC name is dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Namedipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile
PubChem CID172796604
Molecular FormulaC7HBF7K2NO3
Molecular Weight369.08 g/mol
Exact Mass368.92
IUPAC Namedipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile
SMILESN#CC1(F)C(F)C(F)=C(F)C(F)(OB([O-])[O-])C1(F)F.[K+].[K+]
InChIInChI=1S/C7HBF7NO3.2K/c9-2-3(10)5(12,1-16)7(14,15)6(13,4(2)11)19-8(17)18;;/h3H;;/q-2;2*+1
InChIKeyQHBZJWPQYFSZAV-UHFFFAOYSA-N
XLogP-6.25
TPSA79.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.08
LogP ≤ 5-6.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dilithium;(1,2,3,4,5,5,6,6-octafluorocyclohex-2-en-1-yl)-dioxidoborane
CID 141240238
2,3,4,5-tetrafluoro-2H-pyridine-3-carbonitrile
CID 88703263
dipotassium;dioxido-(1,2,2-trifluorocyclopropyl)oxyborane
CID 66779980
1,2,5-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile
CID 165176011
1-chloro-2,4,6-trifluorocyclohexa-3,5-diene-1,3-dicarbonitrile
CID 19094824
2,2,3,3,5,5,6,6-octafluoro-4-phenylcyclohexane-1,1-dicarbonitrile
CID 170991621
1,2,3,3,4,4,5,5-octafluorocyclopentene
CID 11212
4-[cyano-[2-[1-cyano-4-(cyanomethyl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]-3-[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 175953242
2,3,4,5-tetrafluoro-1-trimethylsilyloxycyclopenta-2,4-diene-1-carbonitrile
CID 14765653
3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile
CID 102816195
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3,5-difluoro-4-piperidin-3-yloxybenzonitrile
CID 81286798

Frequently Asked Questions

What is the IUPAC name of dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile?
The IUPAC name of dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile (CID 172796604) is dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile?
The canonical SMILES for dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile is N#CC1(F)C(F)C(F)=C(F)C(F)(OB([O-])[O-])C1(F)F.[K+].[K+].
What is the InChIKey of dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile?
The InChIKey is QHBZJWPQYFSZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HBF7NO3.2K/c9-2-3(10)5(12,1-16)7(14,15)6(13,4(2)11)19-8(17)18;;/h3H;;/q-2;2*+1.
What are the key properties of dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile?
dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile has a molecular weight of 369.08 g/mol, XLogP of -6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5-dioxidoboranyloxy-1,2,3,4,5,6,6-heptafluorocyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 172796604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).