N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide

C18H14F5N3O2 — CID 91138937

IUPACN-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide
SMILES[H]/N=C(/C/C=N/Cc1cc(C(F)(F)F)ccc1O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H14F5N3O2/c19-12-2-1-3-13(20)16(12)26-17(28)14(24)6-7-25-9-10-8-11(18(21,22)23)4-5-15(10)27/h1-5,7-8,24,27H,6,9H2,(H,26,28)/b24-14-,25-7+
InChIKeySHGFYQQLKXWVON-LXWJNBFXSA-N
MW399.32 g/mol
LogP4.31
Rot. Bonds6

About N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide

N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide (PubChem CID 91138937) has the molecular formula C18H14F5N3O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide
PubChem CID91138937
Molecular FormulaC18H14F5N3O2
Molecular Weight399.32 g/mol
Exact Mass399.10
IUPAC NameN-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide
SMILES[H]/N=C(/C/C=N/Cc1cc(C(F)(F)F)ccc1O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H14F5N3O2/c19-12-2-1-3-13(20)16(12)26-17(28)14(24)6-7-25-9-10-8-11(18(21,22)23)4-5-15(10)27/h1-5,7-8,24,27H,6,9H2,(H,26,28)/b24-14-,25-7+
InChIKeySHGFYQQLKXWVON-LXWJNBFXSA-N
XLogP4.31
TPSA85.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide?
The IUPAC name of N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide (CID 91138937) is N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide?
The canonical SMILES for N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide is [H]/N=C(/C/C=N/Cc1cc(C(F)(F)F)ccc1O)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide?
The InChIKey is SHGFYQQLKXWVON-LXWJNBFXSA-N. The full InChI is InChI=1S/C18H14F5N3O2/c19-12-2-1-3-13(20)16(12)26-17(28)14(24)6-7-25-9-10-8-11(18(21,22)23)4-5-15(10)27/h1-5,7-8,24,27H,6,9H2,(H,26,28)/b24-14-,25-7+.
What are the key properties of N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide?
N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide has a molecular weight of 399.32 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-4-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylimino]-2-iminobutanamide is sourced from PubChem (CID 91138937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).