bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+)

C32H44F4N2O2Ti — CID 172802898

IUPACbis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+)
SMILESCCCCCCCCCC(=O)Nc1ccc(F)[c-]c1F.CCCCCCCCCC(=O)Nc1ccc(F)[c-]c1F.[Ti+2]
InChIInChI=1S/2C16H22F2NO.Ti/c2*1-2-3-4-5-6-7-8-9-16(20)19-15-11-10-13(17)12-14(15)18;/h2*10-11H,2-9H2,1H3,(H,19,20);/q2*-1;+2
InChIKeyFKWYPSWAKCZRJD-UHFFFAOYSA-N
MW612.58 g/mol
LogP9.69
Rot. Bonds18

About bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+)

bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+) (PubChem CID 172802898) has the molecular formula C32H44F4N2O2Ti and a molecular weight of 612.58 g/mol. Its IUPAC name is bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+).

Molecular Properties

Compound Namebis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+)
PubChem CID172802898
Molecular FormulaC32H44F4N2O2Ti
Molecular Weight612.58 g/mol
Exact Mass612.28
IUPAC Namebis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+)
SMILESCCCCCCCCCC(=O)Nc1ccc(F)[c-]c1F.CCCCCCCCCC(=O)Nc1ccc(F)[c-]c1F.[Ti+2]
InChIInChI=1S/2C16H22F2NO.Ti/c2*1-2-3-4-5-6-7-8-9-16(20)19-15-11-10-13(17)12-14(15)18;/h2*10-11H,2-9H2,1H3,(H,19,20);/q2*-1;+2
InChIKeyFKWYPSWAKCZRJD-UHFFFAOYSA-N
XLogP9.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 4598315
N-(4-chloro-2-fluorophenyl)heptanamide
CID 4055752
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CID 3484261
N-[4-[4-(heptanoylamino)-3-methylphenyl]-2-methylphenyl]heptanamide
CID 4180295
N-(4-amino-2-fluorophenyl)heptanamide
CID 28691330
N-(2-fluorophenyl)hexanamide
CID 3481165
N-(4-fluoro-2-methylphenyl)hexanamide
CID 17069266
N-(2-chlorophenyl)octanamide
CID 2292983
N-(3-bromo-2,4-dichlorophenyl)octanamide
CID 177295929
N-(2-chloro-4-hydroxyphenyl)nonanamide
CID 65427497
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(2-chlorophenyl)hexanamide
CID 4644560

Frequently Asked Questions

What is the IUPAC name of bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+)?
The IUPAC name of bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+) (CID 172802898) is bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+).
What is the SMILES notation for bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+)?
The canonical SMILES for bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+) is CCCCCCCCCC(=O)Nc1ccc(F)[c-]c1F.CCCCCCCCCC(=O)Nc1ccc(F)[c-]c1F.[Ti+2].
What is the InChIKey of bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+)?
The InChIKey is FKWYPSWAKCZRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22F2NO.Ti/c2*1-2-3-4-5-6-7-8-9-16(20)19-15-11-10-13(17)12-14(15)18;/h2*10-11H,2-9H2,1H3,(H,19,20);/q2*-1;+2.
What are the key properties of bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+)?
bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+) has a molecular weight of 612.58 g/mol, XLogP of 9.69, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+) is sourced from PubChem (CID 172802898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).