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

C40H48Cl2F4N2O2Ti — CID 19986442

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

bis(3-chloro-N-[1-(2,4-difluorobenzene-3-id-1-yl)butan-2-yl]-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) (PubChem CID 19986442) has the molecular formula C40H48Cl2F4N2O2Ti and a molecular weight of 783.60 g/mol. Its IUPAC name is bis(3-chloro-N-[1-(2,4-difluorobenzene-3-id-1-yl)butan-2-yl]-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+).

Molecular Properties

• Compound Name: bis(3-chloro-N-[1-(2,4-difluorobenzene-3-id-1-yl)butan-2-yl]-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)
• PubChem CID: 19986442
• Molecular Formula: C40H48Cl2F4N2O2Ti
• Molecular Weight: 783.60 g/mol
• Exact Mass: 782.25
• IUPAC Name: bis(3-chloro-N-[1-(2,4-difluorobenzene-3-id-1-yl)butan-2-yl]-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)
• SMILES: CCC(Cc1ccc(F)[c-]c1F)NC(=O)C(C)(C)CCl.CCC(Cc1ccc(F)[c-]c1F)NC(=O)C(C)(C)CCl.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
• InChI: InChI=1S/2C15H19ClF2NO.2C5H5.Ti/c2*1-4-12(19-14(20)15(2,3)9-16)7-10-5-6-11(17)8-13(10)18;2*1-2-4-5-3-1;/h2*5-6,12H,4,7,9H2,1-3H3,(H,19,20);2*1-3H,4H2;/q4*-1;+4
• InChIKey: IWITUKJGCLIDQT-UHFFFAOYSA-N
• XLogP: 9.54
• 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	783.60
LogP ≤ 5	9.54
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-N-[1-(2,4-difluorobenzene-3-id-1-yl)butan-2-yl]-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)?

The IUPAC name of bis(3-chloro-N-[1-(2,4-difluorobenzene-3-id-1-yl)butan-2-yl]-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) (CID 19986442) is bis(3-chloro-N-[1-(2,4-difluorobenzene-3-id-1-yl)butan-2-yl]-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+).

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

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

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

The InChIKey is IWITUKJGCLIDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H19ClF2NO.2C5H5.Ti/c2*1-4-12(19-14(20)15(2,3)9-16)7-10-5-6-11(17)8-13(10)18;2*1-2-4-5-3-1;/h2*5-6,12H,4,7,9H2,1-3H3,(H,19,20);2*1-3H,4H2;/q4*-1;+4.

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

bis(3-chloro-N-[1-(2,4-difluorobenzene-3-id-1-yl)butan-2-yl]-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) has a molecular weight of 783.60 g/mol, XLogP of 9.54, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-chloro-N-[1-(2,4-difluorobenzene-3-id-1-yl)butan-2-yl]-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) is sourced from PubChem (CID 19986442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).