(3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane

C11H15F6NO — CID 142823318

IUPAC(3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane
SMILESC=C/C=C(\C=C/N)C(O)(C(F)(F)F)C(F)(F)F.CC
InChIInChI=1S/C9H9F6NO.C2H6/c1-2-3-6(4-5-16)7(17,8(10,11)12)9(13,14)15;1-2/h2-5,17H,1,16H2;1-2H3/b5-4-,6-3+;
InChIKeyMRQINZZQKWVPHM-OLEHIIJFSA-N
MW291.24 g/mol
LogP3.45
Rot. Bonds3

About (3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane

(3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane (PubChem CID 142823318) has the molecular formula C11H15F6NO and a molecular weight of 291.24 g/mol. Its IUPAC name is (3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane.

Molecular Properties

Compound Name(3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane
PubChem CID142823318
Molecular FormulaC11H15F6NO
Molecular Weight291.24 g/mol
Exact Mass291.11
IUPAC Name(3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane
SMILESC=C/C=C(\C=C/N)C(O)(C(F)(F)F)C(F)(F)F.CC
InChIInChI=1S/C9H9F6NO.C2H6/c1-2-3-6(4-5-16)7(17,8(10,11)12)9(13,14)15;1-2/h2-5,17H,1,16H2;1-2H3/b5-4-,6-3+;
InChIKeyMRQINZZQKWVPHM-OLEHIIJFSA-N
XLogP3.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane?
The IUPAC name of (3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane (CID 142823318) is (3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane.
What is the SMILES notation for (3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane?
The canonical SMILES for (3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane is C=C/C=C(\C=C/N)C(O)(C(F)(F)F)C(F)(F)F.CC.
What is the InChIKey of (3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane?
The InChIKey is MRQINZZQKWVPHM-OLEHIIJFSA-N. The full InChI is InChI=1S/C9H9F6NO.C2H6/c1-2-3-6(4-5-16)7(17,8(10,11)12)9(13,14)15;1-2/h2-5,17H,1,16H2;1-2H3/b5-4-,6-3+;.
What are the key properties of (3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane?
(3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane has a molecular weight of 291.24 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-2-aminoethenyl]-1,1,1-trifluoro-2-(trifluoromethyl)hexa-3,5-dien-2-ol;ethane is sourced from PubChem (CID 142823318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).