2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol

C7H11F2N3O — CID 114686744

IUPAC2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol
SMILESCCCn1nncc1C(O)C(F)F
InChIInChI=1S/C7H11F2N3O/c1-2-3-12-5(4-10-11-12)6(13)7(8)9/h4,6-7,13H,2-3H2,1H3
InChIKeyJWMIZYXEWBAUGJ-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.99
Rot. Bonds4

About 2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol

2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol (PubChem CID 114686744) has the molecular formula C7H11F2N3O and a molecular weight of 191.18 g/mol. Its IUPAC name is 2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol
PubChem CID114686744
Molecular FormulaC7H11F2N3O
Molecular Weight191.18 g/mol
Exact Mass191.09
IUPAC Name2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol
SMILESCCCn1nncc1C(O)C(F)F
InChIInChI=1S/C7H11F2N3O/c1-2-3-12-5(4-10-11-12)6(13)7(8)9/h4,6-7,13H,2-3H2,1H3
InChIKeyJWMIZYXEWBAUGJ-UHFFFAOYSA-N
XLogP0.99
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol?
The IUPAC name of 2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol (CID 114686744) is 2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol.
What is the SMILES notation for 2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol?
The canonical SMILES for 2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol is CCCn1nncc1C(O)C(F)F.
What is the InChIKey of 2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol?
The InChIKey is JWMIZYXEWBAUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3O/c1-2-3-12-5(4-10-11-12)6(13)7(8)9/h4,6-7,13H,2-3H2,1H3.
What are the key properties of 2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol?
2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol has a molecular weight of 191.18 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(3-propyltriazol-4-yl)ethanol is sourced from PubChem (CID 114686744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).