hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium

C8H11F3NO+ — CID 170047355

IUPAChydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium
SMILESC=[N+](O)/C(=C\C=C(C)C)C(F)(F)F
InChIInChI=1S/C8H11F3NO/c1-6(2)4-5-7(12(3)13)8(9,10)11/h4-5,13H,3H2,1-2H3/q+1/b7-5-
InChIKeyCQGIHIMUOOYPLJ-ALCCZGGFSA-N
MW194.18 g/mol
LogP2.50
Rot. Bonds2

About hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium

hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium (PubChem CID 170047355) has the molecular formula C8H11F3NO+ and a molecular weight of 194.18 g/mol. Its IUPAC name is hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium.

Molecular Properties

Compound Namehydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium
PubChem CID170047355
Molecular FormulaC8H11F3NO+
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Namehydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium
SMILESC=[N+](O)/C(=C\C=C(C)C)C(F)(F)F
InChIInChI=1S/C8H11F3NO/c1-6(2)4-5-7(12(3)13)8(9,10)11/h4-5,13H,3H2,1-2H3/q+1/b7-5-
InChIKeyCQGIHIMUOOYPLJ-ALCCZGGFSA-N
XLogP2.50
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]methanimine
CID 143072468
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
(3E)-2-fluoro-3-methoxy-6-methylhepta-1,3,5-triene
CID 143367973
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene
CID 139376911
dimethyl(methylidene)azanium;2,2,2-trifluoroacetate
CID 11298207
acetic acid;formic acid;2,2,2-trifluoroacetic acid
CID 162535427
1-chloro-1,1-difluoro-2-(fluoromethyl)-5-methylhexa-2,4-diene
CID 172777178
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
(1E)-1-chloro-1-fluoro-4-methylpenta-1,3-diene
CID 87088644

Frequently Asked Questions

What is the IUPAC name of hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium?
The IUPAC name of hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium (CID 170047355) is hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium.
What is the SMILES notation for hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium?
The canonical SMILES for hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium is C=[N+](O)/C(=C\C=C(C)C)C(F)(F)F.
What is the InChIKey of hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium?
The InChIKey is CQGIHIMUOOYPLJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H11F3NO/c1-6(2)4-5-7(12(3)13)8(9,10)11/h4-5,13H,3H2,1-2H3/q+1/b7-5-.
What are the key properties of hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium?
hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium has a molecular weight of 194.18 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methylidene-[(2Z)-1,1,1-trifluoro-5-methylhexa-2,4-dien-2-yl]azanium is sourced from PubChem (CID 170047355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).