dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine

C11H4Cl2F5N2Ta- — CID 23578234

IUPACdichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine
SMILESCl[Ta]Cl.Fc1c(F)c(F)c(/N=C/c2ccc[n-]2)c(F)c1F
InChIInChI=1S/C11H4F5N2.2ClH.Ta/c12-6-7(13)9(15)11(10(16)8(6)14)18-4-5-2-1-3-17-5;;;/h1-4H;2*1H;/q-1;;;+2/p-2/b18-4+;;;
InChIKeyAUTSAVQQPJALSZ-CFXYMQHHSA-L
MW511.01 g/mol
LogP4.47
Rot. Bonds2

About dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine

dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine (PubChem CID 23578234) has the molecular formula C11H4Cl2F5N2Ta- and a molecular weight of 511.01 g/mol. Its IUPAC name is dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine.

Molecular Properties

Compound Namedichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine
PubChem CID23578234
Molecular FormulaC11H4Cl2F5N2Ta-
Molecular Weight511.01 g/mol
Exact Mass509.92
IUPAC Namedichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine
SMILESCl[Ta]Cl.Fc1c(F)c(F)c(/N=C/c2ccc[n-]2)c(F)c1F
InChIInChI=1S/C11H4F5N2.2ClH.Ta/c12-6-7(13)9(15)11(10(16)8(6)14)18-4-5-2-1-3-17-5;;;/h1-4H;2*1H;/q-1;;;+2/p-2/b18-4+;;;
InChIKeyAUTSAVQQPJALSZ-CFXYMQHHSA-L
XLogP4.47
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.01
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-Phenylpyrrole
CID 12480
4,4-Difluoro-4-bora-3a,4a-diaza-s-indacene
CID 25058173
N,N-Dimethyl-4-(1H-pyrrol-1-yl)aniline
CID 272429
trans-N-(2-Pyridylmethylene)aniline
CID 499408
N-(4-fluorophenyl)pyrrole
CID 727844
N,N-dimethyl-4-[(1-methylpyrrol-2-yl)methylideneamino]aniline
CID 2321749
(1H-Pyrrol-1-yl)pentafluorobenzene
CID 616234
N-(4-fluorophenyl)-1-(1H-pyrrol-2-yl)methanimine
CID 2314944
N-[(1-phenylpyrrol-2-yl)methylidene]hydroxylamine
CID 870729
1-(2,4-Difluorophenyl)-1h-pyrrole
CID 164197
1H-Pyrrole, 1-methyl-2-(tridecafluorohexyl)-
CID 11741617
5-Fluoro-2-(trifluoromethyl)pyridine
CID 26986205

Frequently Asked Questions

What is the IUPAC name of dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine?
The IUPAC name of dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine (CID 23578234) is dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine.
What is the SMILES notation for dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine?
The canonical SMILES for dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine is Cl[Ta]Cl.Fc1c(F)c(F)c(/N=C/c2ccc[n-]2)c(F)c1F.
What is the InChIKey of dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine?
The InChIKey is AUTSAVQQPJALSZ-CFXYMQHHSA-L. The full InChI is InChI=1S/C11H4F5N2.2ClH.Ta/c12-6-7(13)9(15)11(10(16)8(6)14)18-4-5-2-1-3-17-5;;;/h1-4H;2*1H;/q-1;;;+2/p-2/b18-4+;;;.
What are the key properties of dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine?
dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine has a molecular weight of 511.01 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotantalum;N-(2,3,4,5,6-pentafluorophenyl)-1-pyrrol-1-id-2-ylmethanimine is sourced from PubChem (CID 23578234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).