3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride

C13H22Cl2FOTi — CID 87576457

IUPAC3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride
SMILESCCC(CC)=[Ti]F.Cc1cc(C)cc(O)c1.Cl.Cl
InChIInChI=1S/C8H10O.C5H10.2ClH.FH.Ti/c1-6-3-7(2)5-8(9)4-6;1-3-5-4-2;;;;/h3-5,9H,1-2H3;3-4H2,1-2H3;3*1H;/q;;;;;+1/p-1
InChIKeyOPRNAFVJVWNWOM-UHFFFAOYSA-M
MW332.09 g/mol
LogP4.80
Rot. Bonds2

About 3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride

3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride (PubChem CID 87576457) has the molecular formula C13H22Cl2FOTi and a molecular weight of 332.09 g/mol. Its IUPAC name is 3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride.

Molecular Properties

Compound Name3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride
PubChem CID87576457
Molecular FormulaC13H22Cl2FOTi
Molecular Weight332.09 g/mol
Exact Mass331.05
IUPAC Name3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride
SMILESCCC(CC)=[Ti]F.Cc1cc(C)cc(O)c1.Cl.Cl
InChIInChI=1S/C8H10O.C5H10.2ClH.FH.Ti/c1-6-3-7(2)5-8(9)4-6;1-3-5-4-2;;;;/h3-5,9H,1-2H3;3-4H2,1-2H3;3*1H;/q;;;;;+1/p-1
InChIKeyOPRNAFVJVWNWOM-UHFFFAOYSA-M
XLogP4.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.09
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride?
The IUPAC name of 3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride (CID 87576457) is 3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride.
What is the SMILES notation for 3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride?
The canonical SMILES for 3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride is CCC(CC)=[Ti]F.Cc1cc(C)cc(O)c1.Cl.Cl.
What is the InChIKey of 3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride?
The InChIKey is OPRNAFVJVWNWOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O.C5H10.2ClH.FH.Ti/c1-6-3-7(2)5-8(9)4-6;1-3-5-4-2;;;;/h3-5,9H,1-2H3;3-4H2,1-2H3;3*1H;/q;;;;;+1/p-1.
What are the key properties of 3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride?
3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride has a molecular weight of 332.09 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylphenol;fluoro(pentan-3-ylidene)titanium;dihydrochloride is sourced from PubChem (CID 87576457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).