ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate

C11H17F2N3O2 — CID 165487923

IUPACethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)Cn1cc(C(C)(C)C)nn1
InChIInChI=1S/C11H17F2N3O2/c1-5-18-9(17)11(12,13)7-16-6-8(14-15-16)10(2,3)4/h6H,5,7H2,1-4H3
InChIKeySFZDQIQYEVEMRA-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.77
Rot. Bonds4

About ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate

ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate (PubChem CID 165487923) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate
PubChem CID165487923
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Nameethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)Cn1cc(C(C)(C)C)nn1
InChIInChI=1S/C11H17F2N3O2/c1-5-18-9(17)11(12,13)7-16-6-8(14-15-16)10(2,3)4/h6H,5,7H2,1-4H3
InChIKeySFZDQIQYEVEMRA-UHFFFAOYSA-N
XLogP1.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate
CID 165487903
4-tert-butyl-1-(3,3-dimethylbutyl)triazole
CID 90801752
ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate
CID 167809218
N-[2-(4-tert-butyltriazol-1-yl)ethyl]-2,4-dimethylpentanamide
CID 146153302
1-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-2-methylbutan-2-ol
CID 114496925
ethyl 4-tert-butylpyrimidine-2-carboxylate
CID 71290698
ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
CID 14249560
ethyl 1-tert-butyltriazole-4-carboxylate
CID 13399237
ethyl 3-cyano-3-isocyano-2-[1-(3-methoxy-3-oxopropyl)triazol-4-yl]-2-methylpropanoate
CID 140793114
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate (CID 165487923) is ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate is CCOC(=O)C(F)(F)Cn1cc(C(C)(C)C)nn1.
What is the InChIKey of ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate?
The InChIKey is SFZDQIQYEVEMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-5-18-9(17)11(12,13)7-16-6-8(14-15-16)10(2,3)4/h6H,5,7H2,1-4H3.
What are the key properties of ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate?
ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate has a molecular weight of 261.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butyltriazol-1-yl)-2,2-difluoropropanoate is sourced from PubChem (CID 165487923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).