ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate

C14H17F3N2O2 — CID 118020390

IUPACethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cncc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H17F3N2O2/c1-2-21-13(20)10-3-5-19(6-4-10)12-7-11(8-18-9-12)14(15,16)17/h7-10H,2-6H2,1H3
InChIKeyUBRPEPQXLXMFBT-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.88
Rot. Bonds3

About ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate

ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate (PubChem CID 118020390) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate
PubChem CID118020390
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Nameethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cncc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H17F3N2O2/c1-2-21-13(20)10-3-5-19(6-4-10)12-7-11(8-18-9-12)14(15,16)17/h7-10H,2-6H2,1H3
InChIKeyUBRPEPQXLXMFBT-UHFFFAOYSA-N
XLogP2.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate (CID 118020390) is ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cncc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate?
The InChIKey is UBRPEPQXLXMFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-2-21-13(20)10-3-5-19(6-4-10)12-7-11(8-18-9-12)14(15,16)17/h7-10H,2-6H2,1H3.
What are the key properties of ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate has a molecular weight of 302.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 118020390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).