(2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine

C13H19F3N2 — CID 134549736

IUPAC(2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine
SMILESC=C(C)/C(C)=C/C(=C\C=CC)C(N)NC(F)(F)F
InChIInChI=1S/C13H19F3N2/c1-5-6-7-11(8-10(4)9(2)3)12(17)18-13(14,15)16/h5-8,12,18H,2,17H2,1,3-4H3/b6-5?,10-8+,11-7+
InChIKeyDAYGJKYUCNBYHL-DWAPDOARSA-N
MW260.30 g/mol
LogP3.41
Rot. Bonds5

About (2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine

(2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine (PubChem CID 134549736) has the molecular formula C13H19F3N2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name(2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine
PubChem CID134549736
Molecular FormulaC13H19F3N2
Molecular Weight260.30 g/mol
Exact Mass260.15
IUPAC Name(2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine
SMILESC=C(C)/C(C)=C/C(=C\C=CC)C(N)NC(F)(F)F
InChIInChI=1S/C13H19F3N2/c1-5-6-7-11(8-10(4)9(2)3)12(17)18-13(14,15)16/h5-8,12,18H,2,17H2,1,3-4H3/b6-5?,10-8+,11-7+
InChIKeyDAYGJKYUCNBYHL-DWAPDOARSA-N
XLogP3.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine?
The IUPAC name of (2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine (CID 134549736) is (2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine.
What is the SMILES notation for (2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine?
The canonical SMILES for (2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine is C=C(C)/C(C)=C/C(=C\C=CC)C(N)NC(F)(F)F.
What is the InChIKey of (2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine?
The InChIKey is DAYGJKYUCNBYHL-DWAPDOARSA-N. The full InChI is InChI=1S/C13H19F3N2/c1-5-6-7-11(8-10(4)9(2)3)12(17)18-13(14,15)16/h5-8,12,18H,2,17H2,1,3-4H3/b6-5?,10-8+,11-7+.
What are the key properties of (2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine?
(2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine has a molecular weight of 260.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1E)-2,3-dimethylbuta-1,3-dienyl]-1-N'-(trifluoromethyl)hexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 134549736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).