(1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol

C13H15F3N2O — CID 139386392

IUPAC(1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol
SMILESNC/C(=C\C(O)=C(/N)C1=CC=CC=CC1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)10(8-17)7-11(19)12(18)9-5-3-1-2-4-6-9/h1-5,7,19H,6,8,17-18H2/b10-7+,12-11+
InChIKeyYTJVRKOKRUBMQM-OFJXCKHESA-N
MW272.27 g/mol
LogP2.60
Rot. Bonds3

About (1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol

(1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol (PubChem CID 139386392) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is (1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol.

Molecular Properties

Compound Name(1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol
PubChem CID139386392
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol
SMILESNC/C(=C\C(O)=C(/N)C1=CC=CC=CC1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)10(8-17)7-11(19)12(18)9-5-3-1-2-4-6-9/h1-5,7,19H,6,8,17-18H2/b10-7+,12-11+
InChIKeyYTJVRKOKRUBMQM-OFJXCKHESA-N
XLogP2.60
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol?
The IUPAC name of (1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol (CID 139386392) is (1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol.
What is the SMILES notation for (1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol?
The canonical SMILES for (1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol is NC/C(=C\C(O)=C(/N)C1=CC=CC=CC1)C(F)(F)F.
What is the InChIKey of (1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol?
The InChIKey is YTJVRKOKRUBMQM-OFJXCKHESA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)10(8-17)7-11(19)12(18)9-5-3-1-2-4-6-9/h1-5,7,19H,6,8,17-18H2/b10-7+,12-11+.
What are the key properties of (1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol?
(1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol has a molecular weight of 272.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-amino-4-(aminomethyl)-1-cyclohepta-1,3,5-trien-1-yl-5,5,5-trifluoropenta-1,3-dien-2-ol is sourced from PubChem (CID 139386392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).