N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium

C13H16F2NOTi- — CID 152656325

IUPACN-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium
SMILESCCCC(C)(C)C(=O)Nc1ccc(F)[c-]c1F.[Ti]
InChIInChI=1S/C13H16F2NO.Ti/c1-4-7-13(2,3)12(17)16-11-6-5-9(14)8-10(11)15;/h5-6H,4,7H2,1-3H3,(H,16,17);/q-1;
InChIKeySCBPIJBSWMEYQF-UHFFFAOYSA-N
MW288.14 g/mol
LogP3.53
Rot. Bonds4

About N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium

N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium (PubChem CID 152656325) has the molecular formula C13H16F2NOTi- and a molecular weight of 288.14 g/mol. Its IUPAC name is N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium.

Molecular Properties

Compound NameN-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium
PubChem CID152656325
Molecular FormulaC13H16F2NOTi-
Molecular Weight288.14 g/mol
Exact Mass288.07
IUPAC NameN-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium
SMILESCCCC(C)(C)C(=O)Nc1ccc(F)[c-]c1F.[Ti]
InChIInChI=1S/C13H16F2NO.Ti/c1-4-7-13(2,3)12(17)16-11-6-5-9(14)8-10(11)15;/h5-6H,4,7H2,1-3H3,(H,16,17);/q-1;
InChIKeySCBPIJBSWMEYQF-UHFFFAOYSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide;titanium
CID 87593765
bis(3-chloro-N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpropanamide);bis(cyclopenta-1,3-diene);titanium(4+)
CID 22501554
bis(N-(2,4-difluorobenzene-3-id-1-yl)decanamide);titanium(2+)
CID 172802898
bis(N-(2,4-difluorobenzene-3-id-1-yl)pentanethioamide);titanium(2+)
CID 158806403
bis(cyclopenta-1,3-diene);bis(N-(2,4-difluorobenzene-3-id-1-yl)-2-ethylhexanamide);titanium(4+)
CID 154426745
N,N'-bis(2,4-dichlorophenyl)-2,2-dimethylpentanediamide
CID 6610958
ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate
CID 89322073
N-(2-amino-4-fluorophenyl)-2,2-dimethylbutanamide
CID 28691399
(2S)-2-ethoxy-N-(6-methoxy-2-methyl-3-pyridinyl)-2-methylpentanamide
CID 100776410
N-[3-amino-4-[(3-amino-3-oxopropyl)amino]phenyl]-2,2-dimethylpentanamide
CID 89411525
N-(2,4-difluorophenyl)-2,2-dimethyl-4-phenylbutanamide
CID 174373739
N-hydroxy-2,2-dimethylpentanamide;hydrochloride
CID 140997012

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium?
The IUPAC name of N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium (CID 152656325) is N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium.
What is the SMILES notation for N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium?
The canonical SMILES for N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium is CCCC(C)(C)C(=O)Nc1ccc(F)[c-]c1F.[Ti].
What is the InChIKey of N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium?
The InChIKey is SCBPIJBSWMEYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2NO.Ti/c1-4-7-13(2,3)12(17)16-11-6-5-9(14)8-10(11)15;/h5-6H,4,7H2,1-3H3,(H,16,17);/q-1;.
What are the key properties of N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium?
N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium has a molecular weight of 288.14 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorobenzene-3-id-1-yl)-2,2-dimethylpentanamide;titanium is sourced from PubChem (CID 152656325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).