2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide

C25H23ClF3N3O — CID 154042187

About 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide

2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 154042187) has the molecular formula C25H23ClF3N3O and a molecular weight of 473.93 g/mol. Its IUPAC name is 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

• Compound Name: 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide
• PubChem CID: 154042187
• Molecular Formula: C25H23ClF3N3O
• Molecular Weight: 473.93 g/mol
• Exact Mass: 473.15
• IUPAC Name: 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide
• SMILES: CC1(C)CCN(c2ccc(C(N)=NO)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
• InChI: InChI=1S/C25H23ClF3N3O/c1-24(2)11-12-32(18-8-9-19(21(26)14-18)23(30)31-33)22-10-5-16(13-20(22)24)15-3-6-17(7-4-15)25(27,28)29/h3-10,13-14,33H,11-12H2,1-2H3,(H2,30,31)
• InChIKey: PFRFJVYXYMOBQF-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 61.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.93
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide?

The IUPAC name of 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide (CID 154042187) is 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide.

What is the SMILES notation for 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide?

The canonical SMILES for 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide is CC1(C)CCN(c2ccc(C(N)=NO)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21.

What is the InChIKey of 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide?

The InChIKey is PFRFJVYXYMOBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O/c1-24(2)11-12-32(18-8-9-19(21(26)14-18)23(30)31-33)22-10-5-16(13-20(22)24)15-3-6-17(7-4-15)25(27,28)29/h3-10,13-14,33H,11-12H2,1-2H3,(H2,30,31).

What are the key properties of 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide?

2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 473.93 g/mol, XLogP of 6.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 154042187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).