4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol

C14H17F2N3O2 — CID 66815884

IUPAC4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol
SMILESOCCn1ncnc1C(O)CCC(F)(F)c1ccccc1
InChIInChI=1S/C14H17F2N3O2/c15-14(16,11-4-2-1-3-5-11)7-6-12(21)13-17-10-18-19(13)8-9-20/h1-5,10,12,20-21H,6-9H2
InChIKeyJYYQECSNEWCQTK-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.88
Rot. Bonds7

About 4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol

4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol (PubChem CID 66815884) has the molecular formula C14H17F2N3O2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol.

Molecular Properties

Compound Name4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol
PubChem CID66815884
Molecular FormulaC14H17F2N3O2
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol
SMILESOCCn1ncnc1C(O)CCC(F)(F)c1ccccc1
InChIInChI=1S/C14H17F2N3O2/c15-14(16,11-4-2-1-3-5-11)7-6-12(21)13-17-10-18-19(13)8-9-20/h1-5,10,12,20-21H,6-9H2
InChIKeyJYYQECSNEWCQTK-UHFFFAOYSA-N
XLogP1.88
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol?
The IUPAC name of 4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol (CID 66815884) is 4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol.
What is the SMILES notation for 4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol?
The canonical SMILES for 4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol is OCCn1ncnc1C(O)CCC(F)(F)c1ccccc1.
What is the InChIKey of 4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol?
The InChIKey is JYYQECSNEWCQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2/c15-14(16,11-4-2-1-3-5-11)7-6-12(21)13-17-10-18-19(13)8-9-20/h1-5,10,12,20-21H,6-9H2.
What are the key properties of 4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol?
4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol has a molecular weight of 297.31 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-4-phenylbutan-1-ol is sourced from PubChem (CID 66815884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).