2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

C11H4ClF6N3O — CID 166152947

IUPAC2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C11H4ClF6N3O/c12-9-19-8(11(16,17)18)7(20-21-9)5-2-1-4(3-6(5)22)10(13,14)15/h1-3,22H
InChIKeyBIBDDOMJDWCBEU-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.94
Rot. Bonds1

About 2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (PubChem CID 166152947) has the molecular formula C11H4ClF6N3O and a molecular weight of 343.61 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
PubChem CID166152947
Molecular FormulaC11H4ClF6N3O
Molecular Weight343.61 g/mol
Exact Mass342.99
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(Cl)nc1C(F)(F)F
InChIInChI=1S/C11H4ClF6N3O/c12-9-19-8(11(16,17)18)7(20-21-9)5-2-1-4(3-6(5)22)10(13,14)15/h1-3,22H
InChIKeyBIBDDOMJDWCBEU-UHFFFAOYSA-N
XLogP3.94
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (CID 166152947) is 2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(Cl)nc1C(F)(F)F.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The InChIKey is BIBDDOMJDWCBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF6N3O/c12-9-19-8(11(16,17)18)7(20-21-9)5-2-1-4(3-6(5)22)10(13,14)15/h1-3,22H.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol has a molecular weight of 343.61 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166152947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).