2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol

C19H14ClF6N3O2 — CID 118608273

IUPAC2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol
SMILESCC(O)(Cc1cn(-c2cc(Cl)ccc2O)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF6N3O2/c1-17(31,10-4-11(18(21,22)23)6-12(5-10)19(24,25)26)8-14-9-29(28-27-14)15-7-13(20)2-3-16(15)30/h2-7,9,30-31H,8H2,1H3
InChIKeyBNLKHEDLFIDRFG-UHFFFAOYSA-N
MW465.78 g/mol
LogP5.11
Rot. Bonds4

About 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol

2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol (PubChem CID 118608273) has the molecular formula C19H14ClF6N3O2 and a molecular weight of 465.78 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol
PubChem CID118608273
Molecular FormulaC19H14ClF6N3O2
Molecular Weight465.78 g/mol
Exact Mass465.07
IUPAC Name2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol
SMILESCC(O)(Cc1cn(-c2cc(Cl)ccc2O)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF6N3O2/c1-17(31,10-4-11(18(21,22)23)6-12(5-10)19(24,25)26)8-14-9-29(28-27-14)15-7-13(20)2-3-16(15)30/h2-7,9,30-31H,8H2,1H3
InChIKeyBNLKHEDLFIDRFG-UHFFFAOYSA-N
XLogP5.11
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.78
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol?
The IUPAC name of 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol (CID 118608273) is 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol.
What is the SMILES notation for 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol?
The canonical SMILES for 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol is CC(O)(Cc1cn(-c2cc(Cl)ccc2O)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol?
The InChIKey is BNLKHEDLFIDRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF6N3O2/c1-17(31,10-4-11(18(21,22)23)6-12(5-10)19(24,25)26)8-14-9-29(28-27-14)15-7-13(20)2-3-16(15)30/h2-7,9,30-31H,8H2,1H3.
What are the key properties of 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol?
2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol has a molecular weight of 465.78 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxypropyl]triazol-1-yl]-4-chlorophenol is sourced from PubChem (CID 118608273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).