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

C32H32Cl2F4N2O2Ti — CID 22501554

IUPACbis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)
SMILESCC(C)(CCl)C(=O)Nc1ccc(F)[c-]c1F.CC(C)(CCl)C(=O)Nc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H11ClF2NO.2C5H5.Ti/c2*1-11(2,6-12)10(16)15-9-4-3-7(13)5-8(9)14;2*1-2-4-5-3-1;/h2*3-4H,6H2,1-2H3,(H,15,16);2*1-3H,4H2;/q4*-1;+4
InChIKeyVPPWZWMNEOKEAQ-UHFFFAOYSA-N
MW671.38 g/mol
LogP8.55
Rot. Bonds6

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

bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) (PubChem CID 22501554) has the molecular formula C32H32Cl2F4N2O2Ti and a molecular weight of 671.38 g/mol. Its IUPAC name is bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+).

Molecular Properties

Compound Namebis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)
PubChem CID22501554
Molecular FormulaC32H32Cl2F4N2O2Ti
Molecular Weight671.38 g/mol
Exact Mass670.13
IUPAC Namebis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)
SMILESCC(C)(CCl)C(=O)Nc1ccc(F)[c-]c1F.CC(C)(CCl)C(=O)Nc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C11H11ClF2NO.2C5H5.Ti/c2*1-11(2,6-12)10(16)15-9-4-3-7(13)5-8(9)14;2*1-2-4-5-3-1;/h2*3-4H,6H2,1-2H3,(H,15,16);2*1-3H,4H2;/q4*-1;+4
InChIKeyVPPWZWMNEOKEAQ-UHFFFAOYSA-N
XLogP8.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.38
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)?
The IUPAC name of bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) (CID 22501554) is bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+).
What is the SMILES notation for bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)?
The canonical SMILES for bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) is CC(C)(CCl)C(=O)Nc1ccc(F)[c-]c1F.CC(C)(CCl)C(=O)Nc1ccc(F)[c-]c1F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)?
The InChIKey is VPPWZWMNEOKEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11ClF2NO.2C5H5.Ti/c2*1-11(2,6-12)10(16)15-9-4-3-7(13)5-8(9)14;2*1-2-4-5-3-1;/h2*3-4H,6H2,1-2H3,(H,15,16);2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)?
bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) has a molecular weight of 671.38 g/mol, XLogP of 8.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+) is sourced from PubChem (CID 22501554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).