3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol

C7H8F5N3O — CID 169172603

IUPAC3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol
SMILESOC(CC(F)F)c1nncn1CC(F)(F)F
InChIInChI=1S/C7H8F5N3O/c8-5(9)1-4(16)6-14-13-3-15(6)2-7(10,11)12/h3-5,16H,1-2H2
InChIKeyIYGHFYLQAUPFOF-UHFFFAOYSA-N
MW245.15 g/mol
LogP1.53
Rot. Bonds4

About 3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol

3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol (PubChem CID 169172603) has the molecular formula C7H8F5N3O and a molecular weight of 245.15 g/mol. Its IUPAC name is 3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol
PubChem CID169172603
Molecular FormulaC7H8F5N3O
Molecular Weight245.15 g/mol
Exact Mass245.06
IUPAC Name3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol
SMILESOC(CC(F)F)c1nncn1CC(F)(F)F
InChIInChI=1S/C7H8F5N3O/c8-5(9)1-4(16)6-14-13-3-15(6)2-7(10,11)12/h3-5,16H,1-2H2
InChIKeyIYGHFYLQAUPFOF-UHFFFAOYSA-N
XLogP1.53
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol with MolForge

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Related Compounds

4-Propyl-4H-1,2,4-triazole-3-methanol
CID 22938629
1-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-ol
CID 45085253
(4-(2,2,2-trifluoroethyl)-4H-1,2,4-triazol-3-yl)methanol
CID 81665545
[1-(2,2-difluoroethyl)-1H-1,2,4-triazol-5-yl]methanol
CID 18406934
2-Fluoro-1-(1-methyl-1,2,4-triazol-3-yl)ethanol
CID 59330633
2,2,2-Trifluoro-1-(1-methyl-1,2,4-triazol-3-yl)ethanol
CID 59330640
[1-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 69363085
[4-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 115409594
2-[3-(3-Fluoropropyl)-1,2,4-triazol-1-yl]ethanol
CID 123826455
1-[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]ethanol
CID 124116983
[5-Ethyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanol
CID 126712835
[1-(3,3,3-Trifluoropropyl)-1,2,4-triazol-3-yl]methanol
CID 142564328

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol?
The IUPAC name of 3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol (CID 169172603) is 3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol.
What is the SMILES notation for 3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol?
The canonical SMILES for 3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol is OC(CC(F)F)c1nncn1CC(F)(F)F.
What is the InChIKey of 3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol?
The InChIKey is IYGHFYLQAUPFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5N3O/c8-5(9)1-4(16)6-14-13-3-15(6)2-7(10,11)12/h3-5,16H,1-2H2.
What are the key properties of 3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol?
3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol has a molecular weight of 245.15 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-1-ol is sourced from PubChem (CID 169172603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).