3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride

C14H24Cl2FO2Ti — CID 87147407

IUPAC3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride
SMILESCC(C)=[Ti]F.COc1cc(O)cc(C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C11H16O2.C3H6.2ClH.FH.Ti/c1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-3-2;;;;/h5-7,12H,1-4H3;1-2H3;3*1H;/q;;;;;+1/p-1
InChIKeySQENKDFFODTUAJ-UHFFFAOYSA-M
MW362.12 g/mol
LogP4.71
Rot. Bonds1

About 3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride

3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride (PubChem CID 87147407) has the molecular formula C14H24Cl2FO2Ti and a molecular weight of 362.12 g/mol. Its IUPAC name is 3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride.

Molecular Properties

Compound Name3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride
PubChem CID87147407
Molecular FormulaC14H24Cl2FO2Ti
Molecular Weight362.12 g/mol
Exact Mass361.06
IUPAC Name3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride
SMILESCC(C)=[Ti]F.COc1cc(O)cc(C(C)(C)C)c1.Cl.Cl
InChIInChI=1S/C11H16O2.C3H6.2ClH.FH.Ti/c1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-3-2;;;;/h5-7,12H,1-4H3;1-2H3;3*1H;/q;;;;;+1/p-1
InChIKeySQENKDFFODTUAJ-UHFFFAOYSA-M
XLogP4.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.12
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride?
The IUPAC name of 3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride (CID 87147407) is 3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride.
What is the SMILES notation for 3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride?
The canonical SMILES for 3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride is CC(C)=[Ti]F.COc1cc(O)cc(C(C)(C)C)c1.Cl.Cl.
What is the InChIKey of 3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride?
The InChIKey is SQENKDFFODTUAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O2.C3H6.2ClH.FH.Ti/c1-11(2,3)8-5-9(12)7-10(6-8)13-4;1-3-2;;;;/h5-7,12H,1-4H3;1-2H3;3*1H;/q;;;;;+1/p-1.
What are the key properties of 3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride?
3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride has a molecular weight of 362.12 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methoxyphenol;fluoro(propan-2-ylidene)titanium;dihydrochloride is sourced from PubChem (CID 87147407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).