1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium

C12H10F2NTi- — CID 150512959

IUPAC1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium
SMILESCc1ccc(C)n1-c1ccc(F)[c-]c1F.[Ti]
InChIInChI=1S/C12H10F2N.Ti/c1-8-3-4-9(2)15(8)12-6-5-10(13)7-11(12)14;/h3-6H,1-2H3;/q-1;
InChIKeyUJPFXMQTTADFFX-UHFFFAOYSA-N
MW254.08 g/mol
LogP3.17
Rot. Bonds1

About 1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium

1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium (PubChem CID 150512959) has the molecular formula C12H10F2NTi- and a molecular weight of 254.08 g/mol. Its IUPAC name is 1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium.

Molecular Properties

Compound Name1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium
PubChem CID150512959
Molecular FormulaC12H10F2NTi-
Molecular Weight254.08 g/mol
Exact Mass254.03
IUPAC Name1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium
SMILESCc1ccc(C)n1-c1ccc(F)[c-]c1F.[Ti]
InChIInChI=1S/C12H10F2N.Ti/c1-8-3-4-9(2)15(8)12-6-5-10(13)7-11(12)14;/h3-6H,1-2H3;/q-1;
InChIKeyUJPFXMQTTADFFX-UHFFFAOYSA-N
XLogP3.17
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium?
The IUPAC name of 1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium (CID 150512959) is 1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium.
What is the SMILES notation for 1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium?
The canonical SMILES for 1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium is Cc1ccc(C)n1-c1ccc(F)[c-]c1F.[Ti].
What is the InChIKey of 1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium?
The InChIKey is UJPFXMQTTADFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N.Ti/c1-8-3-4-9(2)15(8)12-6-5-10(13)7-11(12)14;/h3-6H,1-2H3;/q-1;.
What are the key properties of 1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium?
1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium has a molecular weight of 254.08 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorobenzene-3-id-1-yl)-2,5-dimethylpyrrole;titanium is sourced from PubChem (CID 150512959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).