ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate

C10H13F2N3O2 — CID 165476388

IUPACethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)Cn1cc(C2CC2)nn1
InChIInChI=1S/C10H13F2N3O2/c1-2-17-9(16)10(11,12)6-15-5-8(13-14-15)7-3-4-7/h5,7H,2-4,6H2,1H3
InChIKeyKTBFICCDMRYRRA-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.35
Rot. Bonds5

About ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate

ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate (PubChem CID 165476388) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate
PubChem CID165476388
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Nameethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)Cn1cc(C2CC2)nn1
InChIInChI=1S/C10H13F2N3O2/c1-2-17-9(16)10(11,12)6-15-5-8(13-14-15)7-3-4-7/h5,7H,2-4,6H2,1H3
InChIKeyKTBFICCDMRYRRA-UHFFFAOYSA-N
XLogP1.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate (CID 165476388) is ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)Cn1cc(C2CC2)nn1.
What is the InChIKey of ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate?
The InChIKey is KTBFICCDMRYRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-2-17-9(16)10(11,12)6-15-5-8(13-14-15)7-3-4-7/h5,7H,2-4,6H2,1H3.
What are the key properties of ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate?
ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate has a molecular weight of 245.23 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-cyclopropyltriazol-1-yl)-2,2-difluoropropanoate is sourced from PubChem (CID 165476388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).