ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol

C12H15F6NO — CID 142157346

IUPACethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=N\C=C)C(O)(C(F)(F)F)C(F)(F)F.CC
InChIInChI=1S/C10H9F6NO.C2H6/c1-3-5-7(6-17-4-2)8(18,9(11,12)13)10(14,15)16;1-2/h3-6,18H,1-2H2;1-2H3/b7-5+,17-6+;
InChIKeyKXANQQCIICQHBD-ISMCJLHXSA-N
MW303.25 g/mol
LogP4.20
Rot. Bonds4

About ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol

ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol (PubChem CID 142157346) has the molecular formula C12H15F6NO and a molecular weight of 303.25 g/mol. Its IUPAC name is ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol.

Molecular Properties

Compound Nameethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol
PubChem CID142157346
Molecular FormulaC12H15F6NO
Molecular Weight303.25 g/mol
Exact Mass303.11
IUPAC Nameethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol
SMILESC=C/C=C(\C=N\C=C)C(O)(C(F)(F)F)C(F)(F)F.CC
InChIInChI=1S/C10H9F6NO.C2H6/c1-3-5-7(6-17-4-2)8(18,9(11,12)13)10(14,15)16;1-2/h3-6,18H,1-2H2;1-2H3/b7-5+,17-6+;
InChIKeyKXANQQCIICQHBD-ISMCJLHXSA-N
XLogP4.20
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(1-Azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 147283165
(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol
CID 142157347
(3Z)-1,1,1-trifluoro-5-[[(Z)-prop-1-enyl]iminomethyl]hexa-3,5-diene-2,2,4-triol
CID 162586754
4-methyl-3-[[(Z)-prop-1-enyl]iminomethyl]hexa-1,3-dien-2-ol
CID 145217000

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol?
The IUPAC name of ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol (CID 142157346) is ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol.
What is the SMILES notation for ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol?
The canonical SMILES for ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol is C=C/C=C(\C=N\C=C)C(O)(C(F)(F)F)C(F)(F)F.CC.
What is the InChIKey of ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol?
The InChIKey is KXANQQCIICQHBD-ISMCJLHXSA-N. The full InChI is InChI=1S/C10H9F6NO.C2H6/c1-3-5-7(6-17-4-2)8(18,9(11,12)13)10(14,15)16;1-2/h3-6,18H,1-2H2;1-2H3/b7-5+,17-6+;.
What are the key properties of ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol?
ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol has a molecular weight of 303.25 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-(ethenyliminomethyl)-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol is sourced from PubChem (CID 142157346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).