N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide

C17H16F3N3O — CID 164626704

IUPACN'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\CCC(=O)c1ccccc1N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)12-7-5-11(6-8-12)16(22)23-10-9-15(24)13-3-1-2-4-14(13)21/h1-8H,9-10,21H2,(H2,22,23)
InChIKeyFQRSYBSCBOAIIT-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.27
Rot. Bonds5

About N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide

N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide (PubChem CID 164626704) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide
PubChem CID164626704
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC NameN'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide
SMILESN/C(=N\CCC(=O)c1ccccc1N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O/c18-17(19,20)12-7-5-11(6-8-12)16(22)23-10-9-15(24)13-3-1-2-4-14(13)21/h1-8H,9-10,21H2,(H2,22,23)
InChIKeyFQRSYBSCBOAIIT-UHFFFAOYSA-N
XLogP3.27
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(Trifluoromethyl)phenyl]-3h-Quinazolin-4-One
CID 135566970
2-{3-[4-(4-Trifluoromethyl-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propyl}-3H-quinazolin-4-one
CID 135431625
2-[(E)-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3H-quinazolin-4-one
CID 141435516
N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide
CID 164614407
N'-[3-(2-aminophenyl)-3-oxopropyl]-4-chlorobenzenecarboximidamide
CID 164621882
N'-[3-(2-aminophenyl)-3-oxopropyl]ethanimidamide
CID 164626768
2-Amino-4-quinolone
CID 129818295
2-[4-(Trifluoromethyl)benzoyl]aniline
CID 13408096
N'-(2,6-diethylphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide
CID 58608514
N'-(2-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide
CID 58608531
N-(4-fluorophenyl)-3-oxo-3-phenylpropanimidamide
CID 58608592
N-(2,6-Difluorophenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide
CID 58608603

Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide (CID 164626704) is N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide is N/C(=N\CCC(=O)c1ccccc1N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is FQRSYBSCBOAIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c18-17(19,20)12-7-5-11(6-8-12)16(22)23-10-9-15(24)13-3-1-2-4-14(13)21/h1-8H,9-10,21H2,(H2,22,23).
What are the key properties of N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide?
N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 335.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-aminophenyl)-3-oxopropyl]-4-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 164626704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).