1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+)

C18H13F6Ti — CID 22416119

IUPAC1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+)
SMILESFC(F)(F)c1[c-]cccc1C(F)(F)F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+3]
InChIInChI=1S/C8H3F6.2C5H5.Ti/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14;2*1-2-4-5-3-1;/h1-3H;2*1-3H,4H2;/q3*-1;+3
InChIKeyKXMBUSKBDNTQGH-UHFFFAOYSA-N
MW391.16 g/mol
LogP6.13
Rot. Bonds

About 1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+)

1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+) (PubChem CID 22416119) has the molecular formula C18H13F6Ti and a molecular weight of 391.16 g/mol. Its IUPAC name is 1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+).

Molecular Properties

Compound Name1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+)
PubChem CID22416119
Molecular FormulaC18H13F6Ti
Molecular Weight391.16 g/mol
Exact Mass391.04
IUPAC Name1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+)
SMILESFC(F)(F)c1[c-]cccc1C(F)(F)F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+3]
InChIInChI=1S/C8H3F6.2C5H5.Ti/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14;2*1-2-4-5-3-1;/h1-3H;2*1-3H,4H2;/q3*-1;+3
InChIKeyKXMBUSKBDNTQGH-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.16
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+)?
The IUPAC name of 1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+) (CID 22416119) is 1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+).
What is the SMILES notation for 1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+)?
The canonical SMILES for 1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+) is FC(F)(F)c1[c-]cccc1C(F)(F)F.[C-]1=CC=CC1.[C-]1=CC=CC1.[Ti+3].
What is the InChIKey of 1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+)?
The InChIKey is KXMBUSKBDNTQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F6.2C5H5.Ti/c9-7(10,11)5-3-1-2-4-6(5)8(12,13)14;2*1-2-4-5-3-1;/h1-3H;2*1-3H,4H2;/q3*-1;+3.
What are the key properties of 1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+)?
1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+) has a molecular weight of 391.16 g/mol, XLogP of 6.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(trifluoromethyl)benzene-6-ide;bis(cyclopenta-1,3-diene);titanium(3+) is sourced from PubChem (CID 22416119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).