4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide

C17H22F3N3O — CID 152857563

IUPAC4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCCCC)Cc1ccccc1
InChIInChI=1S/C17H22F3N3O/c1-2-3-7-10-23(12-13-8-5-4-6-9-13)16(24)14(21)11-15(22)17(18,19)20/h4-6,8-9,11,21H,2-3,7,10,12,22H2,1H3/b15-11?,21-14+
InChIKeyJBWOVCQDWRVECI-HTHCDOFFSA-N
MW341.38 g/mol
LogP3.63
Rot. Bonds8

About 4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide

4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide (PubChem CID 152857563) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is 4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide.

Molecular Properties

Compound Name4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide
PubChem CID152857563
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide
SMILES[H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCCCC)Cc1ccccc1
InChIInChI=1S/C17H22F3N3O/c1-2-3-7-10-23(12-13-8-5-4-6-9-13)16(24)14(21)11-15(22)17(18,19)20/h4-6,8-9,11,21H,2-3,7,10,12,22H2,1H3/b15-11?,21-14+
InChIKeyJBWOVCQDWRVECI-HTHCDOFFSA-N
XLogP3.63
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide?
The IUPAC name of 4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide (CID 152857563) is 4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide.
What is the SMILES notation for 4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide?
The canonical SMILES for 4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide is [H]/N=C(\C=C(N)C(F)(F)F)C(=O)N(CCCCC)Cc1ccccc1.
What is the InChIKey of 4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide?
The InChIKey is JBWOVCQDWRVECI-HTHCDOFFSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-2-3-7-10-23(12-13-8-5-4-6-9-13)16(24)14(21)11-15(22)17(18,19)20/h4-6,8-9,11,21H,2-3,7,10,12,22H2,1H3/b15-11?,21-14+.
What are the key properties of 4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide?
4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide has a molecular weight of 341.38 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzyl-5,5,5-trifluoro-2-imino-N-pentylpent-3-enamide is sourced from PubChem (CID 152857563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).