ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate

C6H8F2N4O2 — CID 165139363

IUPACethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(F)F
InChIInChI=1S/C6H8F2N4O2/c1-2-14-4(13)3-12-6(5(7)8)9-10-11-12/h5H,2-3H2,1H3
InChIKeyMYVJIUHAUYLOIQ-UHFFFAOYSA-N
MW206.15 g/mol
LogP0.17
Rot. Bonds4

About ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate

ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate (PubChem CID 165139363) has the molecular formula C6H8F2N4O2 and a molecular weight of 206.15 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate
PubChem CID165139363
Molecular FormulaC6H8F2N4O2
Molecular Weight206.15 g/mol
Exact Mass206.06
IUPAC Nameethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1C(F)F
InChIInChI=1S/C6H8F2N4O2/c1-2-14-4(13)3-12-6(5(7)8)9-10-11-12/h5H,2-3H2,1H3
InChIKeyMYVJIUHAUYLOIQ-UHFFFAOYSA-N
XLogP0.17
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(5-methyltetrazol-1-yl)acetate
CID 1505264
Acetic acid 2-(5-methyl-tetrazol-1-yl)-ethyl ester
CID 14960463
Methyl 5-methyl-1-tetrazolylacetate
CID 57940574
Methyl 2-[5-(trifluoromethyl)tetrazol-1-yl]acetate
CID 37818633
2-[5-(difluoromethyl)-1H-1,2,3,4-tetrazol-1-yl]acetic acid
CID 66043573
Ethyl 2-[5-(trifluoromethyl)tetrazol-1-yl]acetate
CID 141719856
3,4,4-Trifluorobut-3-enyl 2-(5-methyltetrazol-1-yl)acetate
CID 163220302
Ethyl 5-(difluoromethyl)-2-methyl-1,2,4-triazole-3-carboxylate
CID 169163356
Ethyl 5-(difluoromethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382008
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate (CID 165139363) is ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1C(F)F.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate?
The InChIKey is MYVJIUHAUYLOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N4O2/c1-2-14-4(13)3-12-6(5(7)8)9-10-11-12/h5H,2-3H2,1H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate?
ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate has a molecular weight of 206.15 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)tetrazol-1-yl]acetate is sourced from PubChem (CID 165139363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).