2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide

C18H18F7N3O — CID 162557794

IUPAC2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESNC(=C1CCCC/C1=N\CC(=O)NCc1ccc(F)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C18H18F7N3O/c19-13-6-5-10(7-12(13)17(20,21)22)8-28-15(29)9-27-14-4-2-1-3-11(14)16(26)18(23,24)25/h5-7H,1-4,8-9,26H2,(H,28,29)/b16-11?,27-14+
InChIKeyGMNSABMRZMBKRH-LRUKOBNZSA-N
MW425.35 g/mol
LogP4.25
Rot. Bonds4

About 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide

2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 162557794) has the molecular formula C18H18F7N3O and a molecular weight of 425.35 g/mol. Its IUPAC name is 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID162557794
Molecular FormulaC18H18F7N3O
Molecular Weight425.35 g/mol
Exact Mass425.13
IUPAC Name2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESNC(=C1CCCC/C1=N\CC(=O)NCc1ccc(F)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C18H18F7N3O/c19-13-6-5-10(7-12(13)17(20,21)22)8-28-15(29)9-27-14-4-2-1-3-11(14)16(26)18(23,24)25/h5-7H,1-4,8-9,26H2,(H,28,29)/b16-11?,27-14+
InChIKeyGMNSABMRZMBKRH-LRUKOBNZSA-N
XLogP4.25
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide (CID 162557794) is 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide is NC(=C1CCCC/C1=N\CC(=O)NCc1ccc(F)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is GMNSABMRZMBKRH-LRUKOBNZSA-N. The full InChI is InChI=1S/C18H18F7N3O/c19-13-6-5-10(7-12(13)17(20,21)22)8-28-15(29)9-27-14-4-2-1-3-11(14)16(26)18(23,24)25/h5-7H,1-4,8-9,26H2,(H,28,29)/b16-11?,27-14+.
What are the key properties of 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 425.35 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 162557794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).