ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate

C9H11F5N4O2 — CID 170239343

IUPACethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate
SMILESCCOC(=O)C(CC(F)F)c1nnnn1CC(F)(F)F
InChIInChI=1S/C9H11F5N4O2/c1-2-20-8(19)5(3-6(10)11)7-15-16-17-18(7)4-9(12,13)14/h5-6H,2-4H2,1H3
InChIKeyKARPENWLJBRFQU-UHFFFAOYSA-N
MW302.20 g/mol
LogP1.54
Rot. Bonds6

About ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate

ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate (PubChem CID 170239343) has the molecular formula C9H11F5N4O2 and a molecular weight of 302.20 g/mol. Its IUPAC name is ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate
PubChem CID170239343
Molecular FormulaC9H11F5N4O2
Molecular Weight302.20 g/mol
Exact Mass302.08
IUPAC Nameethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate
SMILESCCOC(=O)C(CC(F)F)c1nnnn1CC(F)(F)F
InChIInChI=1S/C9H11F5N4O2/c1-2-20-8(19)5(3-6(10)11)7-15-16-17-18(7)4-9(12,13)14/h5-6H,2-4H2,1H3
InChIKeyKARPENWLJBRFQU-UHFFFAOYSA-N
XLogP1.54
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate with MolForge

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Related Compounds

3-(1-Butyltetrazol-5-yl)oxolan-2-one
CID 70682317
3-(1-Hexyltetrazol-5-yl)oxolan-2-one
CID 70684398
3-(1-Pentyltetrazol-5-yl)oxolan-2-one
CID 70692868
4,4-Difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoic acid
CID 176393359
2-Methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
CID 66046283
4-Methyl-2-[[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid
CID 80115387
4-Methyl-2-[[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]methyl]pentanoic acid
CID 80115591
4-Methyl-2-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]methyl]pentanoic acid
CID 80119027
2-Methyl-4-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]butanoic acid
CID 80541367
2-Methyl-4-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]butanoic acid
CID 80541415
2-Methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 80541591
2-Methyl-4-[5-(1,1,2,2-tetrafluoroethyl)tetrazol-1-yl]butanoic acid
CID 80541644

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate?
The IUPAC name of ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate (CID 170239343) is ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate.
What is the SMILES notation for ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate?
The canonical SMILES for ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate is CCOC(=O)C(CC(F)F)c1nnnn1CC(F)(F)F.
What is the InChIKey of ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate?
The InChIKey is KARPENWLJBRFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5N4O2/c1-2-20-8(19)5(3-6(10)11)7-15-16-17-18(7)4-9(12,13)14/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate?
ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate has a molecular weight of 302.20 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]butanoate is sourced from PubChem (CID 170239343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).