[[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine

C28H32ClF3N4O2 — CID 143907410

About [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine

[[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine (PubChem CID 143907410) has the molecular formula C28H32ClF3N4O2 and a molecular weight of 549.04 g/mol. Its IUPAC name is [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine.

Molecular Properties

• Compound Name: [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine
• PubChem CID: 143907410
• Molecular Formula: C28H32ClF3N4O2
• Molecular Weight: 549.04 g/mol
• Exact Mass: 548.22
• IUPAC Name: [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine
• SMILES: C/N=C(\NOC=O)c1ccccc1Cl.CC.CN1CCC(N)c2cc(-c3ccc(C(F)(F)F)cc3)ccc21
• InChI: InChI=1S/C17H17F3N2.C9H9ClN2O2.C2H6/c1-22-9-8-15(21)14-10-12(4-7-16(14)22)11-2-5-13(6-3-11)17(18,19)20;1-11-9(12-14-6-13)7-4-2-3-5-8(7)10;1-2/h2-7,10,15H,8-9,21H2,1H3;2-6H,1H3,(H,11,12);1-2H3
• InChIKey: RHVGVTLSERGLFX-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 79.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.04
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine?

The IUPAC name of [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine (CID 143907410) is [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine.

What is the SMILES notation for [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine?

The canonical SMILES for [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine is C/N=C(\NOC=O)c1ccccc1Cl.CC.CN1CCC(N)c2cc(-c3ccc(C(F)(F)F)cc3)ccc21.

What is the InChIKey of [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine?

The InChIKey is RHVGVTLSERGLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2.C9H9ClN2O2.C2H6/c1-22-9-8-15(21)14-10-12(4-7-16(14)22)11-2-5-13(6-3-11)17(18,19)20;1-11-9(12-14-6-13)7-4-2-3-5-8(7)10;1-2/h2-7,10,15H,8-9,21H2,1H3;2-6H,1H3,(H,11,12);1-2H3.

What are the key properties of [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine?

[[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine has a molecular weight of 549.04 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[C-(2-chlorophenyl)-N-methylcarbonimidoyl]amino] formate;ethane;1-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-4-amine is sourced from PubChem (CID 143907410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).