3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid

C7H9F2N3O2 — CID 107460735

IUPAC3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CC(F)F)nn1
InChIInChI=1S/C7H9F2N3O2/c8-6(9)4-12-3-5(10-11-12)1-2-7(13)14/h3,6H,1-2,4H2,(H,13,14)
InChIKeyGUULNCINWCMRDG-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.56
Rot. Bonds5

About 3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid

3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid (PubChem CID 107460735) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
PubChem CID107460735
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CC(F)F)nn1
InChIInChI=1S/C7H9F2N3O2/c8-6(9)4-12-3-5(10-11-12)1-2-7(13)14/h3,6H,1-2,4H2,(H,13,14)
InChIKeyGUULNCINWCMRDG-UHFFFAOYSA-N
XLogP0.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
CID 107460705
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid
CID 107461047
5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
CID 104538828
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-[1-(2-cyclopropylethyl)triazol-4-yl]propanoic acid
CID 107460777
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
3-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 107461079
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid (CID 107460735) is 3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(CC(F)F)nn1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid?
The InChIKey is GUULNCINWCMRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c8-6(9)4-12-3-5(10-11-12)1-2-7(13)14/h3,6H,1-2,4H2,(H,13,14).
What are the key properties of 3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid?
3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid has a molecular weight of 205.16 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).