5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol

C13H12ClF4N3O2 — CID 145097088

IUPAC5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol
SMILESOc1cc(Cl)ccc1C(COC(F)(F)C(F)F)Cn1cncn1
InChIInChI=1S/C13H12ClF4N3O2/c14-9-1-2-10(11(22)3-9)8(4-21-7-19-6-20-21)5-23-13(17,18)12(15)16/h1-3,6-8,12,22H,4-5H2
InChIKeyYXLOUKSHHFEQPX-UHFFFAOYSA-N
MW353.70 g/mol
LogP3.30
Rot. Bonds7

About 5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol

5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol (PubChem CID 145097088) has the molecular formula C13H12ClF4N3O2 and a molecular weight of 353.70 g/mol. Its IUPAC name is 5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol
PubChem CID145097088
Molecular FormulaC13H12ClF4N3O2
Molecular Weight353.70 g/mol
Exact Mass353.06
IUPAC Name5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol
SMILESOc1cc(Cl)ccc1C(COC(F)(F)C(F)F)Cn1cncn1
InChIInChI=1S/C13H12ClF4N3O2/c14-9-1-2-10(11(22)3-9)8(4-21-7-19-6-20-21)5-23-13(17,18)12(15)16/h1-3,6-8,12,22H,4-5H2
InChIKeyYXLOUKSHHFEQPX-UHFFFAOYSA-N
XLogP3.30
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.70
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol?
The IUPAC name of 5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol (CID 145097088) is 5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol.
What is the SMILES notation for 5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol?
The canonical SMILES for 5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol is Oc1cc(Cl)ccc1C(COC(F)(F)C(F)F)Cn1cncn1.
What is the InChIKey of 5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol?
The InChIKey is YXLOUKSHHFEQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF4N3O2/c14-9-1-2-10(11(22)3-9)8(4-21-7-19-6-20-21)5-23-13(17,18)12(15)16/h1-3,6-8,12,22H,4-5H2.
What are the key properties of 5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol?
5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol has a molecular weight of 353.70 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(1,1,2,2-tetrafluoroethoxy)-3-(1,2,4-triazol-1-yl)propan-2-yl]phenol is sourced from PubChem (CID 145097088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).