N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide

C13H21F3N2 — CID 123444782

IUPACN'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide
SMILESC=C(/C=C(\C)N/C(C)=N/C(C)CCC)C(F)(F)F
InChIInChI=1S/C13H21F3N2/c1-6-7-10(3)17-12(5)18-11(4)8-9(2)13(14,15)16/h8,10H,2,6-7H2,1,3-5H3,(H,17,18)/b11-8+
InChIKeyHVWHLPPSDHVHCO-DHZHZOJOSA-N
MW262.32 g/mol
LogP4.21
Rot. Bonds5

About N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide

N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide (PubChem CID 123444782) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide
PubChem CID123444782
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC NameN'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide
SMILESC=C(/C=C(\C)N/C(C)=N/C(C)CCC)C(F)(F)F
InChIInChI=1S/C13H21F3N2/c1-6-7-10(3)17-12(5)18-11(4)8-9(2)13(14,15)16/h8,10H,2,6-7H2,1,3-5H3,(H,17,18)/b11-8+
InChIKeyHVWHLPPSDHVHCO-DHZHZOJOSA-N
XLogP4.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide?
The IUPAC name of N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide (CID 123444782) is N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide.
What is the SMILES notation for N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide?
The canonical SMILES for N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide is C=C(/C=C(\C)N/C(C)=N/C(C)CCC)C(F)(F)F.
What is the InChIKey of N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide?
The InChIKey is HVWHLPPSDHVHCO-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H21F3N2/c1-6-7-10(3)17-12(5)18-11(4)8-9(2)13(14,15)16/h8,10H,2,6-7H2,1,3-5H3,(H,17,18)/b11-8+.
What are the key properties of N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide?
N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide has a molecular weight of 262.32 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pentan-2-yl-N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide is sourced from PubChem (CID 123444782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).