(3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol

C7H8F3NO — CID 143962490

IUPAC(3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol
SMILESC=C(O)/C=C(\C(=C)N)C(F)(F)F
InChIInChI=1S/C7H8F3NO/c1-4(12)3-6(5(2)11)7(8,9)10/h3,12H,1-2,11H2/b6-3+
InChIKeyYPJNRJKQTXLPAB-ZZXKWVIFSA-N
MW179.14 g/mol
LogP2.02
Rot. Bonds2

About (3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol

(3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol (PubChem CID 143962490) has the molecular formula C7H8F3NO and a molecular weight of 179.14 g/mol. Its IUPAC name is (3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol
PubChem CID143962490
Molecular FormulaC7H8F3NO
Molecular Weight179.14 g/mol
Exact Mass179.06
IUPAC Name(3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol
SMILESC=C(O)/C=C(\C(=C)N)C(F)(F)F
InChIInChI=1S/C7H8F3NO/c1-4(12)3-6(5(2)11)7(8,9)10/h3,12H,1-2,11H2/b6-3+
InChIKeyYPJNRJKQTXLPAB-ZZXKWVIFSA-N
XLogP2.02
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-amino-4-fluorohexa-1,3,5-trien-2-ol
CID 144251329
(3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol
CID 142544255
(3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane
CID 142544254
(3Z)-5-amino-4-methylhexa-1,3,5-trien-2-ol
CID 145586015

Frequently Asked Questions

What is the IUPAC name of (3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol?
The IUPAC name of (3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol (CID 143962490) is (3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol?
The canonical SMILES for (3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol is C=C(O)/C=C(\C(=C)N)C(F)(F)F.
What is the InChIKey of (3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol?
The InChIKey is YPJNRJKQTXLPAB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H8F3NO/c1-4(12)3-6(5(2)11)7(8,9)10/h3,12H,1-2,11H2/b6-3+.
What are the key properties of (3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol?
(3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol has a molecular weight of 179.14 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-amino-4-(trifluoromethyl)hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 143962490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).