8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine

C52H43ClF9N5O4 — CID 162134062

About 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine

8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine (PubChem CID 162134062) has the molecular formula C52H43ClF9N5O4 and a molecular weight of 1008.38 g/mol. Its IUPAC name is 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine.

Molecular Properties

• Compound Name: 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine
• PubChem CID: 162134062
• Molecular Formula: C52H43ClF9N5O4
• Molecular Weight: 1008.38 g/mol
• Exact Mass: 1007.29
• IUPAC Name: 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine
• SMILES: C[C@](Cc1ccccc1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1.C[C@](N)(Cc1ccccc1)CC(F)(F)F.O=C(Cl)c1cnc2c(F)cccc2c1.O=C(O)c1cnc2c(F)cccc2c1
• InChI: InChI=1S/C21H18F4N2O.C11H14F3N.C10H5ClFNO.C10H6FNO2/c1-20(13-21(23,24)25,11-14-6-3-2-4-7-14)27-19(28)16-10-15-8-5-9-17(22)18(15)26-12-16;1-10(15,8-11(12,13)14)7-9-5-3-2-4-6-9;11-10(14)7-4-6-2-1-3-8(12)9(6)13-5-7;11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8/h2-10,12H,11,13H2,1H3,(H,27,28);2-6H,7-8,15H2,1H3;1-5H;1-5H,(H,13,14)/t20-;10-;;/m00../s1
• InChIKey: ZJAPMEJGIOKFLH-YPSZLEMLSA-N
• XLogP: 12.78
• TPSA: 148.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.38
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine?

The IUPAC name of 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine (CID 162134062) is 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine.

What is the SMILES notation for 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine?

The canonical SMILES for 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine is C[C@](Cc1ccccc1)(CC(F)(F)F)NC(=O)c1cnc2c(F)cccc2c1.C[C@](N)(Cc1ccccc1)CC(F)(F)F.O=C(Cl)c1cnc2c(F)cccc2c1.O=C(O)c1cnc2c(F)cccc2c1.

What is the InChIKey of 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine?

The InChIKey is ZJAPMEJGIOKFLH-YPSZLEMLSA-N. The full InChI is InChI=1S/C21H18F4N2O.C11H14F3N.C10H5ClFNO.C10H6FNO2/c1-20(13-21(23,24)25,11-14-6-3-2-4-7-14)27-19(28)16-10-15-8-5-9-17(22)18(15)26-12-16;1-10(15,8-11(12,13)14)7-9-5-3-2-4-6-9;11-10(14)7-4-6-2-1-3-8(12)9(6)13-5-7;11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8/h2-10,12H,11,13H2,1H3,(H,27,28);2-6H,7-8,15H2,1H3;1-5H;1-5H,(H,13,14)/t20-;10-;;/m00../s1.

What are the key properties of 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine?

8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine has a molecular weight of 1008.38 g/mol, XLogP of 12.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoroquinoline-3-carbonyl chloride;8-fluoroquinoline-3-carboxylic acid;8-fluoro-N-[(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl]quinoline-3-carboxamide;(2S)-4,4,4-trifluoro-2-methyl-1-phenylbutan-2-amine is sourced from PubChem (CID 162134062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).