4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one

C9H13F2N3O2 — CID 107047577

IUPAC4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one
SMILESCn1cc(CC(=O)CCOCC(F)F)nn1
InChIInChI=1S/C9H13F2N3O2/c1-14-5-7(12-13-14)4-8(15)2-3-16-6-9(10)11/h5,9H,2-4,6H2,1H3
InChIKeyGDHTXENCVLCMJG-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.60
Rot. Bonds7

About 4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one

4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one (PubChem CID 107047577) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one
PubChem CID107047577
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one
SMILESCn1cc(CC(=O)CCOCC(F)F)nn1
InChIInChI=1S/C9H13F2N3O2/c1-14-5-7(12-13-14)4-8(15)2-3-16-6-9(10)11/h5,9H,2-4,6H2,1H3
InChIKeyGDHTXENCVLCMJG-UHFFFAOYSA-N
XLogP0.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one (CID 107047577) is 4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one is Cn1cc(CC(=O)CCOCC(F)F)nn1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one?
The InChIKey is GDHTXENCVLCMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-14-5-7(12-13-14)4-8(15)2-3-16-6-9(10)11/h5,9H,2-4,6H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one?
4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one has a molecular weight of 233.22 g/mol, XLogP of 0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(1-methyltriazol-4-yl)butan-2-one is sourced from PubChem (CID 107047577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).