4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid

C40H42Cl4F4N6O7 — CID 158121310

About 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid

4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid (PubChem CID 158121310) has the molecular formula C40H42Cl4F4N6O7 and a molecular weight of 936.61 g/mol. Its IUPAC name is 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid.

Molecular Properties

• Compound Name: 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid
• PubChem CID: 158121310
• Molecular Formula: C40H42Cl4F4N6O7
• Molecular Weight: 936.61 g/mol
• Exact Mass: 934.18
• IUPAC Name: 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid
• SMILES: CN1C[C@@H](N)[C@H](c2ccc(Cl)c(F)c2)C1.CN1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)c(F)c2)C1.CNCC(=O)O.O=Cc1ccc(Cl)c(F)c1.O=[N+]([O-])/C=C/c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C11H12ClFN2O2.C11H14ClFN2.C8H5ClFNO2.C7H4ClFO.C3H7NO2/c1-14-5-8(11(6-14)15(16)17)7-2-3-9(12)10(13)4-7;1-15-5-8(11(14)6-15)7-2-3-9(12)10(13)4-7;9-7-2-1-6(5-8(7)10)3-4-11(12)13;8-6-2-1-5(4-10)3-7(6)9;1-4-2-3(5)6/h2-4,8,11H,5-6H2,1H3;2-4,8,11H,5-6,14H2,1H3;1-5H;1-4H;4H,2H2,1H3,(H,5,6)/b;;4-3+;;/t2*8-,11+;;;/m00.../s1
• InChIKey: FRQFUHFIVZUAKE-YXIFHPIQSA-N
• XLogP: 8.30
• TPSA: 185.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.61
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid?

The IUPAC name of 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid (CID 158121310) is 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid.

What is the SMILES notation for 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid?

The canonical SMILES for 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid is CN1C[C@@H](N)[C@H](c2ccc(Cl)c(F)c2)C1.CN1C[C@@H]([N+](=O)[O-])[C@H](c2ccc(Cl)c(F)c2)C1.CNCC(=O)O.O=Cc1ccc(Cl)c(F)c1.O=[N+]([O-])/C=C/c1ccc(Cl)c(F)c1.

What is the InChIKey of 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid?

The InChIKey is FRQFUHFIVZUAKE-YXIFHPIQSA-N. The full InChI is InChI=1S/C11H12ClFN2O2.C11H14ClFN2.C8H5ClFNO2.C7H4ClFO.C3H7NO2/c1-14-5-8(11(6-14)15(16)17)7-2-3-9(12)10(13)4-7;1-15-5-8(11(14)6-15)7-2-3-9(12)10(13)4-7;9-7-2-1-6(5-8(7)10)3-4-11(12)13;8-6-2-1-5(4-10)3-7(6)9;1-4-2-3(5)6/h2-4,8,11H,5-6H2,1H3;2-4,8,11H,5-6,14H2,1H3;1-5H;1-4H;4H,2H2,1H3,(H,5,6)/b;;4-3+;;/t2*8-,11+;;;/m00.../s1.

What are the key properties of 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid?

4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid has a molecular weight of 936.61 g/mol, XLogP of 8.30, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-fluorobenzaldehyde;1-chloro-2-fluoro-4-[(E)-2-nitroethenyl]benzene;(3R,4S)-3-(4-chloro-3-fluorophenyl)-1-methyl-4-nitropyrrolidine;(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-amine;2-(methylamino)acetic acid is sourced from PubChem (CID 158121310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).