ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate

C10H13F2N3O2 — CID 157031517

IUPACethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC2CCC2(F)F)n1
InChIInChI=1S/C10H13F2N3O2/c1-2-17-9(16)8-5-13-15(14-8)6-7-3-4-10(7,11)12/h5,7H,2-4,6H2,1H3
InChIKeyXLVJBLQLMGABGX-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.50
Rot. Bonds4

About ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate

ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate (PubChem CID 157031517) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate
PubChem CID157031517
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Nameethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC2CCC2(F)F)n1
InChIInChI=1S/C10H13F2N3O2/c1-2-17-9(16)8-5-13-15(14-8)6-7-3-4-10(7,11)12/h5,7H,2-4,6H2,1H3
InChIKeyXLVJBLQLMGABGX-UHFFFAOYSA-N
XLogP1.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyclobutyltriazole-4-carboxylate
CID 129164713
ethyl 2-propan-2-yltriazole-4-carboxylate
CID 58356328
ethyl 2-(4-methylphenyl)triazole-4-carboxylate
CID 23465197
ethyl 2-[4-(bromomethyl)phenyl]triazole-4-carboxylate
CID 23465186
ethyl 2-(4-fluorophenyl)triazole-4-carboxylate;2-(4-fluorophenyl)triazole-4-carboxylic acid
CID 175783464
ethyl 2-(3-methoxypentan-3-yl)triazole-4-carboxylate
CID 141008948
ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 172500709
ethyl 1-[(3,3-difluorocyclobutyl)methyl]pyrazole-4-carboxylate
CID 122240406
ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 145329445
ethyl 2,2-difluorocyclobutane-1-carboxylate
CID 130638255
ethyl 7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200619
ethyl 1-(oxan-4-ylmethyl)pyrazole-3-carboxylate
CID 67227127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate (CID 157031517) is ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate is CCOC(=O)c1cnn(CC2CCC2(F)F)n1.
What is the InChIKey of ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate?
The InChIKey is XLVJBLQLMGABGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-2-17-9(16)8-5-13-15(14-8)6-7-3-4-10(7,11)12/h5,7H,2-4,6H2,1H3.
What are the key properties of ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate?
ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 157031517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).