tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate

C13H14F2N4O2 — CID 131744465

IUPACtert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1c(F)cc(-n2cnnn2)cc1F
InChIInChI=1S/C13H14F2N4O2/c1-13(2,3)21-12(20)6-9-10(14)4-8(5-11(9)15)19-7-16-17-18-19/h4-5,7H,6H2,1-3H3
InChIKeyRQOXIYMDVPQWNI-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.82
Rot. Bonds3

About tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate

tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate (PubChem CID 131744465) has the molecular formula C13H14F2N4O2 and a molecular weight of 296.28 g/mol. Its IUPAC name is tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate
PubChem CID131744465
Molecular FormulaC13H14F2N4O2
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Nametert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1c(F)cc(-n2cnnn2)cc1F
InChIInChI=1S/C13H14F2N4O2/c1-13(2,3)21-12(20)6-9-10(14)4-8(5-11(9)15)19-7-16-17-18-19/h4-5,7H,6H2,1-3H3
InChIKeyRQOXIYMDVPQWNI-UHFFFAOYSA-N
XLogP1.82
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate (CID 131744465) is tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate is CC(C)(C)OC(=O)Cc1c(F)cc(-n2cnnn2)cc1F.
What is the InChIKey of tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate?
The InChIKey is RQOXIYMDVPQWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2/c1-13(2,3)21-12(20)6-9-10(14)4-8(5-11(9)15)19-7-16-17-18-19/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate?
tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate has a molecular weight of 296.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,6-difluoro-4-(tetrazol-1-yl)phenyl]acetate is sourced from PubChem (CID 131744465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).