ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate

C13H16F3N3O2 — CID 175029177

IUPACethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(F)c(C(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-12(20)8-3-5-19(6-4-8)13-17-7-9(14)10(18-13)11(15)16/h7-8,11H,2-6H2,1H3
InChIKeyBUEUHPQZNNBHSC-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.33
Rot. Bonds4

About ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate

ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 175029177) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID175029177
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nameethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(F)c(C(F)F)n2)CC1
InChIInChI=1S/C13H16F3N3O2/c1-2-21-12(20)8-3-5-19(6-4-8)13-17-7-9(14)10(18-13)11(15)16/h7-8,11H,2-6H2,1H3
InChIKeyBUEUHPQZNNBHSC-UHFFFAOYSA-N
XLogP2.33
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic Acid
CID 2777798
1-(4-Methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 23607535
1-{1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}propan-1-one
CID 56593014
Ethyl 1-[1-(4-methylpyrimidin-2-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
CID 53031049
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbaldehyde
CID 64586079
1-[6-(Trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 75466422
Ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate
CID 103634678
Methyl 1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 112703074
1-(5-Fluoro-2-pyrimidinyl)-4-piperidinecarboxylic acid ethyl ester
CID 113286004
Ethyl 1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 118020322
1-[4-(Difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid
CID 135382266
Ethyl 4-(difluoromethyl)-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 135382591

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate (CID 175029177) is ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(F)c(C(F)F)n2)CC1.
What is the InChIKey of ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is BUEUHPQZNNBHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-2-21-12(20)8-3-5-19(6-4-8)13-17-7-9(14)10(18-13)11(15)16/h7-8,11H,2-6H2,1H3.
What are the key properties of ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 175029177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).