bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)

C38H42Cl4F4N2O2Ti — CID 19986369

About bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)

bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) (PubChem CID 19986369) has the molecular formula C38H42Cl4F4N2O2Ti and a molecular weight of 824.44 g/mol. Its IUPAC name is bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+).

Molecular Properties

• Compound Name: bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)
• PubChem CID: 19986369
• Molecular Formula: C38H42Cl4F4N2O2Ti
• Molecular Weight: 824.44 g/mol
• Exact Mass: 822.14
• IUPAC Name: bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)
• SMILES: CC(Cc1ccc(F)[c-]c1F)NC(=O)C(C)(CCl)CCl.CC(Cc1ccc(F)[c-]c1F)NC(=O)C(C)(CCl)CCl.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
• InChI: InChI=1S/2C14H16Cl2F2NO.2C5H5.Ti/c2*1-9(19-13(20)14(2,7-15)8-16)5-10-3-4-11(17)6-12(10)18;2*1-2-4-5-3-1;/h2*3-4,9H,5,7-8H2,1-2H3,(H,19,20);2*1-3H,4H2;/q4*-1;+4
• InChIKey: UCRGTUJYQROINX-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.44
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)?

The IUPAC name of bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) (CID 19986369) is bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+).

What is the SMILES notation for bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)?

The canonical SMILES for bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) is CC(Cc1ccc(F)[c-]c1F)NC(=O)C(C)(CCl)CCl.CC(Cc1ccc(F)[c-]c1F)NC(=O)C(C)(CCl)CCl.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].

What is the InChIKey of bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)?

The InChIKey is UCRGTUJYQROINX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16Cl2F2NO.2C5H5.Ti/c2*1-9(19-13(20)14(2,7-15)8-16)5-10-3-4-11(17)6-12(10)18;2*1-2-4-5-3-1;/h2*3-4,9H,5,7-8H2,1-2H3,(H,19,20);2*1-3H,4H2;/q4*-1;+4.

What are the key properties of bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)?

bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) has a molecular weight of 824.44 g/mol, XLogP of 9.20, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-chloro-2-(chloromethyl)-N-[1-(2,4-difluorobenzene-3-id-1-yl)propan-2-yl]-2-methylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) is sourced from PubChem (CID 19986369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).