ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride

C11H17ClF2N4O2 — CID 126838239

IUPACethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1nnn(C2CCNCC2)c1C(F)F.Cl
InChIInChI=1S/C11H16F2N4O2.ClH/c1-2-19-11(18)8-9(10(12)13)17(16-15-8)7-3-5-14-6-4-7;/h7,10,14H,2-6H2,1H3;1H
InChIKeyCNLDYTFJNJZFQR-UHFFFAOYSA-N
MW310.73 g/mol
LogP1.74
Rot. Bonds4

About ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride

ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride (PubChem CID 126838239) has the molecular formula C11H17ClF2N4O2 and a molecular weight of 310.73 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride
PubChem CID126838239
Molecular FormulaC11H17ClF2N4O2
Molecular Weight310.73 g/mol
Exact Mass310.10
IUPAC Nameethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1nnn(C2CCNCC2)c1C(F)F.Cl
InChIInChI=1S/C11H16F2N4O2.ClH/c1-2-19-11(18)8-9(10(12)13)17(16-15-8)7-3-5-14-6-4-7;/h7,10,14H,2-6H2,1H3;1H
InChIKeyCNLDYTFJNJZFQR-UHFFFAOYSA-N
XLogP1.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride (CID 126838239) is ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride is CCOC(=O)c1nnn(C2CCNCC2)c1C(F)F.Cl.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride?
The InChIKey is CNLDYTFJNJZFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O2.ClH/c1-2-19-11(18)8-9(10(12)13)17(16-15-8)7-3-5-14-6-4-7;/h7,10,14H,2-6H2,1H3;1H.
What are the key properties of ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride?
ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride has a molecular weight of 310.73 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-piperidin-4-yltriazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 126838239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).