4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol

C12H13F2N3O — CID 143107483

IUPAC4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol
SMILESCC(O)C(Cc1cc(F)cc(F)c1)n1ccnn1
InChIInChI=1S/C12H13F2N3O/c1-8(18)12(17-3-2-15-16-17)6-9-4-10(13)7-11(14)5-9/h2-5,7-8,12,18H,6H2,1H3
InChIKeyVGZUKZMPPWYTFC-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.72
Rot. Bonds4

About 4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol

4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol (PubChem CID 143107483) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol
PubChem CID143107483
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol
SMILESCC(O)C(Cc1cc(F)cc(F)c1)n1ccnn1
InChIInChI=1S/C12H13F2N3O/c1-8(18)12(17-3-2-15-16-17)6-9-4-10(13)7-11(14)5-9/h2-5,7-8,12,18H,6H2,1H3
InChIKeyVGZUKZMPPWYTFC-UHFFFAOYSA-N
XLogP1.72
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol (CID 143107483) is 4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol is CC(O)C(Cc1cc(F)cc(F)c1)n1ccnn1.
What is the InChIKey of 4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol?
The InChIKey is VGZUKZMPPWYTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-8(18)12(17-3-2-15-16-17)6-9-4-10(13)7-11(14)5-9/h2-5,7-8,12,18H,6H2,1H3.
What are the key properties of 4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol?
4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol has a molecular weight of 253.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-3-(triazol-1-yl)butan-2-ol is sourced from PubChem (CID 143107483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).