ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate

C12H13F4N3O2 — CID 135383221

IUPACethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2ncc(F)cn2)CC1(F)F
InChIInChI=1S/C12H13F4N3O2/c1-2-21-9(20)11(14)3-4-19(7-12(11,15)16)10-17-5-8(13)6-18-10/h5-6H,2-4,7H2,1H3
InChIKeySAKNUJQKUNLAFU-UHFFFAOYSA-N
MW307.25 g/mol
LogP1.73
Rot. Bonds3

About ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate

ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate (PubChem CID 135383221) has the molecular formula C12H13F4N3O2 and a molecular weight of 307.25 g/mol. Its IUPAC name is ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
PubChem CID135383221
Molecular FormulaC12H13F4N3O2
Molecular Weight307.25 g/mol
Exact Mass307.09
IUPAC Nameethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2ncc(F)cn2)CC1(F)F
InChIInChI=1S/C12H13F4N3O2/c1-2-21-9(20)11(14)3-4-19(7-12(11,15)16)10-17-5-8(13)6-18-10/h5-6H,2-4,7H2,1H3
InChIKeySAKNUJQKUNLAFU-UHFFFAOYSA-N
XLogP1.73
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate (CID 135383221) is ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate is CCOC(=O)C1(F)CCN(c2ncc(F)cn2)CC1(F)F.
What is the InChIKey of ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
The InChIKey is SAKNUJQKUNLAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N3O2/c1-2-21-9(20)11(14)3-4-19(7-12(11,15)16)10-17-5-8(13)6-18-10/h5-6H,2-4,7H2,1H3.
What are the key properties of ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate?
ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate has a molecular weight of 307.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,4-trifluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 135383221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).