ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate

C12H11F2N3O2 — CID 168868208

IUPACethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate
SMILESCCOC(=O)C(F)(F)n1ncc(-c2ccccc2)n1
InChIInChI=1S/C12H11F2N3O2/c1-2-19-11(18)12(13,14)17-15-8-10(16-17)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyOFVJCHJGRFHHHD-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.06
Rot. Bonds4

About ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate

ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate (PubChem CID 168868208) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate
PubChem CID168868208
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Nameethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate
SMILESCCOC(=O)C(F)(F)n1ncc(-c2ccccc2)n1
InChIInChI=1S/C12H11F2N3O2/c1-2-19-11(18)12(13,14)17-15-8-10(16-17)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyOFVJCHJGRFHHHD-UHFFFAOYSA-N
XLogP2.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate (CID 168868208) is ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate is CCOC(=O)C(F)(F)n1ncc(-c2ccccc2)n1.
What is the InChIKey of ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate?
The InChIKey is OFVJCHJGRFHHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-2-19-11(18)12(13,14)17-15-8-10(16-17)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate?
ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate has a molecular weight of 267.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate is sourced from PubChem (CID 168868208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).