(3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine

C8H13F3N2 — CID 167162117

IUPAC(3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine
SMILESCNC(=C/C(C)=C/C(F)(F)F)NC
InChIInChI=1S/C8H13F3N2/c1-6(5-8(9,10)11)4-7(12-2)13-3/h4-5,12-13H,1-3H3/b6-5+
InChIKeyXOBWXDLUAIWBPR-AATRIKPKSA-N
MW194.20 g/mol
LogP1.78
Rot. Bonds3

About (3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine

(3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine (PubChem CID 167162117) has the molecular formula C8H13F3N2 and a molecular weight of 194.20 g/mol. Its IUPAC name is (3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine.

Molecular Properties

Compound Name(3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine
PubChem CID167162117
Molecular FormulaC8H13F3N2
Molecular Weight194.20 g/mol
Exact Mass194.10
IUPAC Name(3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine
SMILESCNC(=C/C(C)=C/C(F)(F)F)NC
InChIInChI=1S/C8H13F3N2/c1-6(5-8(9,10)11)4-7(12-2)13-3/h4-5,12-13H,1-3H3/b6-5+
InChIKeyXOBWXDLUAIWBPR-AATRIKPKSA-N
XLogP1.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 58224548
CID 58224548
CID 142501226
CID 142501226
CID 155471569
CID 155471569
CID 142501227
CID 142501227

Frequently Asked Questions

What is the IUPAC name of (3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine?
The IUPAC name of (3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine (CID 167162117) is (3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine.
What is the SMILES notation for (3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine?
The canonical SMILES for (3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine is CNC(=C/C(C)=C/C(F)(F)F)NC.
What is the InChIKey of (3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine?
The InChIKey is XOBWXDLUAIWBPR-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13F3N2/c1-6(5-8(9,10)11)4-7(12-2)13-3/h4-5,12-13H,1-3H3/b6-5+.
What are the key properties of (3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine?
(3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine has a molecular weight of 194.20 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,5,5-trifluoro-1-N,1-N',3-trimethylpenta-1,3-diene-1,1-diamine is sourced from PubChem (CID 167162117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).