ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate

C12H11F3N4O2 — CID 712694

IUPACethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H11F3N4O2/c1-2-21-10(20)7-19-17-11(16-18-19)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyIZZDUUHYPWUQIW-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.92
Rot. Bonds4

About ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate

ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate (PubChem CID 712694) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate
PubChem CID712694
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Nameethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate
SMILESCCOC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C12H11F3N4O2/c1-2-21-10(20)7-19-17-11(16-18-19)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyIZZDUUHYPWUQIW-UHFFFAOYSA-N
XLogP1.92
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanoic acid
CID 2892535
3,3-dimethyl-1-{5-[4-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetraazol-2-yl}butan-2-one
CID 2739045
1-{5-[4-(trifluoromethyl)phenyl]-2H-1,2,3,4-tetraazol-2-yl}acetone
CID 2739047
Ethyl (5-phenyl-2H-tetrazol-2-yl)acetate
CID 583011
2-(5-(4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl)acetic acid
CID 701825
[5-(2-Fluoro-phenyl)-tetrazol-2-yl]-acetic acid
CID 579001
2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetic acid
CID 1086563
3-[5-(4-Isopropyl-phenyl)-tetrazol-2-yl]-propionic acid methyl ester
CID 644796
3-[5-(4-Ethylphenyl)-2-tetrazolyl]propanoic acid methyl ester
CID 647427
Propan-2-yl 2-(5-phenyltetrazol-2-yl)acetate
CID 2902401
2H-Tetrazole-2-acetic acid, 5-(4-chlorophenyl)-, ethyl ester
CID 863228
[5-(4-Methylsulfanyl-phenyl)-tetrazol-2-yl]-acetic acid ethyl ester
CID 644880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate (CID 712694) is ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate is CCOC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate?
The InChIKey is IZZDUUHYPWUQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-2-21-10(20)7-19-17-11(16-18-19)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate?
ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate has a molecular weight of 300.24 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]acetate is sourced from PubChem (CID 712694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).