3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate

C8H9F3N4O2 — CID 163220302

IUPAC3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate
SMILESCc1nnnn1CC(=O)OCCC(F)=C(F)F
InChIInChI=1S/C8H9F3N4O2/c1-5-12-13-14-15(5)4-7(16)17-3-2-6(9)8(10)11/h2-4H2,1H3
InChIKeySPCIOZBTUOVKQX-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.99
Rot. Bonds5

About 3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate

3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate (PubChem CID 163220302) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate
PubChem CID163220302
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Name3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate
SMILESCc1nnnn1CC(=O)OCCC(F)=C(F)F
InChIInChI=1S/C8H9F3N4O2/c1-5-12-13-14-15(5)4-7(16)17-3-2-6(9)8(10)11/h2-4H2,1H3
InChIKeySPCIOZBTUOVKQX-UHFFFAOYSA-N
XLogP0.99
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(5-methyltetrazol-1-yl)acetate
CID 1505264
Methyl 2-[5-(trifluoromethyl)tetrazol-1-yl]acetate
CID 37818633
Ethyl 2-[5-(trifluoromethyl)tetrazol-1-yl]acetate
CID 141719856
4,4-Difluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
CID 163220345
3,4,4-Trifluorobut-3-enyl 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetate
CID 163220389
Ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate
CID 165139363
Ethyl 1-(2,2,2-trifluoroethyl)tetrazole-5-carboxylate
CID 79317368
Ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]tetrazole-5-carboxylate
CID 79317372
Ethyl 1-[2-(trifluoromethoxy)ethyl]tetrazole-5-carboxylate
CID 79317698
Ethyl 1-(3,3,3-trifluoropropyl)tetrazole-5-carboxylate
CID 79317844
Ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]tetrazole-5-carboxylate
CID 79318235
Ethyl 1-(2,2-difluoroethyl)tetrazole-5-carboxylate
CID 79318322

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate (CID 163220302) is 3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate is Cc1nnnn1CC(=O)OCCC(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate?
The InChIKey is SPCIOZBTUOVKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c1-5-12-13-14-15(5)4-7(16)17-3-2-6(9)8(10)11/h2-4H2,1H3.
What are the key properties of 3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate?
3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate has a molecular weight of 250.18 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate is sourced from PubChem (CID 163220302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).