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

C13H15F2N3O — CID 116790421

IUPAC3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol
SMILESOCCCc1cn(CC(F)(F)c2ccccc2)nn1
InChIInChI=1S/C13H15F2N3O/c14-13(15,11-5-2-1-3-6-11)10-18-9-12(16-17-18)7-4-8-19/h1-3,5-6,9,19H,4,7-8,10H2
InChIKeySNMGEMDRQQDVAU-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.00
Rot. Bonds6

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

3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol (PubChem CID 116790421) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol
PubChem CID116790421
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol
SMILESOCCCc1cn(CC(F)(F)c2ccccc2)nn1
InChIInChI=1S/C13H15F2N3O/c14-13(15,11-5-2-1-3-6-11)10-18-9-12(16-17-18)7-4-8-19/h1-3,5-6,9,19H,4,7-8,10H2
InChIKeySNMGEMDRQQDVAU-UHFFFAOYSA-N
XLogP2.00
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol?
The IUPAC name of 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol (CID 116790421) is 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol is OCCCc1cn(CC(F)(F)c2ccccc2)nn1.
What is the InChIKey of 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol?
The InChIKey is SNMGEMDRQQDVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c14-13(15,11-5-2-1-3-6-11)10-18-9-12(16-17-18)7-4-8-19/h1-3,5-6,9,19H,4,7-8,10H2.
What are the key properties of 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol?
3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol has a molecular weight of 267.28 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-ol is sourced from PubChem (CID 116790421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).