N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide

C15H22F6N2 — CID 167204658

IUPACN-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide
SMILESC=C(/C=C(\N=C(/C)N(CC)C(C)CCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6N2/c1-6-8-11(4)23(7-2)12(5)22-13(15(19,20)21)9-10(3)14(16,17)18/h9,11H,3,6-8H2,1-2,4-5H3/b13-9-,22-12+
InChIKeyUHXJACFFSFILLD-KNYLEKKXSA-N
MW344.34 g/mol
LogP5.48
Rot. Bonds6

About N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide

N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide (PubChem CID 167204658) has the molecular formula C15H22F6N2 and a molecular weight of 344.34 g/mol. Its IUPAC name is N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide.

Molecular Properties

Compound NameN-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide
PubChem CID167204658
Molecular FormulaC15H22F6N2
Molecular Weight344.34 g/mol
Exact Mass344.17
IUPAC NameN-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide
SMILESC=C(/C=C(\N=C(/C)N(CC)C(C)CCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H22F6N2/c1-6-8-11(4)23(7-2)12(5)22-13(15(19,20)21)9-10(3)14(16,17)18/h9,11H,3,6-8H2,1-2,4-5H3/b13-9-,22-12+
InChIKeyUHXJACFFSFILLD-KNYLEKKXSA-N
XLogP5.48
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.34
LogP ≤ 55.48
H-Bond Donors ≤ 50
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-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide?
The IUPAC name of N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide (CID 167204658) is N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide.
What is the SMILES notation for N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide?
The canonical SMILES for N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide is C=C(/C=C(\N=C(/C)N(CC)C(C)CCC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide?
The InChIKey is UHXJACFFSFILLD-KNYLEKKXSA-N. The full InChI is InChI=1S/C15H22F6N2/c1-6-8-11(4)23(7-2)12(5)22-13(15(19,20)21)9-10(3)14(16,17)18/h9,11H,3,6-8H2,1-2,4-5H3/b13-9-,22-12+.
What are the key properties of N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide?
N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide has a molecular weight of 344.34 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-pentan-2-yl-N'-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimidamide is sourced from PubChem (CID 167204658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).