3,5-bis(trifluoromethyl)phenol;dichlorozirconium

C8H4Cl2F6OZr — CID 174355043

IUPAC3,5-bis(trifluoromethyl)phenol;dichlorozirconium
SMILESCl[Zr]Cl.Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4F6O.2ClH.Zr/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;;;/h1-3,15H;2*1H;/q;;;+2/p-2
InChIKeyCJSVWQLQUVJPCF-UHFFFAOYSA-L
MW392.24 g/mol
LogP4.81
Rot. Bonds

About 3,5-bis(trifluoromethyl)phenol;dichlorozirconium

3,5-bis(trifluoromethyl)phenol;dichlorozirconium (PubChem CID 174355043) has the molecular formula C8H4Cl2F6OZr and a molecular weight of 392.24 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)phenol;dichlorozirconium.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)phenol;dichlorozirconium
PubChem CID174355043
Molecular FormulaC8H4Cl2F6OZr
Molecular Weight392.24 g/mol
Exact Mass389.86
IUPAC Name3,5-bis(trifluoromethyl)phenol;dichlorozirconium
SMILESCl[Zr]Cl.Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4F6O.2ClH.Zr/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;;;/h1-3,15H;2*1H;/q;;;+2/p-2
InChIKeyCJSVWQLQUVJPCF-UHFFFAOYSA-L
XLogP4.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-[(2S)-2-aminopropyl]-5-(trifluoromethyl)phenol
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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)phenol;dichlorozirconium?
The IUPAC name of 3,5-bis(trifluoromethyl)phenol;dichlorozirconium (CID 174355043) is 3,5-bis(trifluoromethyl)phenol;dichlorozirconium.
What is the SMILES notation for 3,5-bis(trifluoromethyl)phenol;dichlorozirconium?
The canonical SMILES for 3,5-bis(trifluoromethyl)phenol;dichlorozirconium is Cl[Zr]Cl.Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)phenol;dichlorozirconium?
The InChIKey is CJSVWQLQUVJPCF-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H4F6O.2ClH.Zr/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4;;;/h1-3,15H;2*1H;/q;;;+2/p-2.
What are the key properties of 3,5-bis(trifluoromethyl)phenol;dichlorozirconium?
3,5-bis(trifluoromethyl)phenol;dichlorozirconium has a molecular weight of 392.24 g/mol, XLogP of 4.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)phenol;dichlorozirconium is sourced from PubChem (CID 174355043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).