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

C30H24F10N2O2Ti — CID 19986387

IUPACbis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+)
SMILESO=C(NCCc1ccc(F)[c-]c1F)C(F)(F)F.O=C(NCCc1ccc(F)[c-]c1F)C(F)(F)F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C10H7F5NO.2C5H5.Ti/c2*11-7-2-1-6(8(12)5-7)3-4-16-9(17)10(13,14)15;2*1-2-4-5-3-1;/h2*1-2H,3-4H2,(H,16,17);2*1-3H,4H2;/q4*-1;+4
InChIKeyLZJWMNUIBRECLY-UHFFFAOYSA-N
MW682.38 g/mol
LogP6.58
Rot. Bonds6

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

bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+) (PubChem CID 19986387) has the molecular formula C30H24F10N2O2Ti and a molecular weight of 682.38 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+)
PubChem CID19986387
Molecular FormulaC30H24F10N2O2Ti
Molecular Weight682.38 g/mol
Exact Mass682.12
IUPAC Namebis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+)
SMILESO=C(NCCc1ccc(F)[c-]c1F)C(F)(F)F.O=C(NCCc1ccc(F)[c-]c1F)C(F)(F)F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/2C10H7F5NO.2C5H5.Ti/c2*11-7-2-1-6(8(12)5-7)3-4-16-9(17)10(13,14)15;2*1-2-4-5-3-1;/h2*1-2H,3-4H2,(H,16,17);2*1-3H,4H2;/q4*-1;+4
InChIKeyLZJWMNUIBRECLY-UHFFFAOYSA-N
XLogP6.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.38
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+) (CID 19986387) is bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+) is O=C(NCCc1ccc(F)[c-]c1F)C(F)(F)F.O=C(NCCc1ccc(F)[c-]c1F)C(F)(F)F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+)?
The InChIKey is LZJWMNUIBRECLY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7F5NO.2C5H5.Ti/c2*11-7-2-1-6(8(12)5-7)3-4-16-9(17)10(13,14)15;2*1-2-4-5-3-1;/h2*1-2H,3-4H2,(H,16,17);2*1-3H,4H2;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+)?
bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+) has a molecular weight of 682.38 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(N-[2-(2,4-difluorobenzene-3-id-1-yl)ethyl]-2,2,2-trifluoroacetamide);titanium(4+) is sourced from PubChem (CID 19986387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).