methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate

C14H18F2N2O2 — CID 175829180

IUPACmethyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate
SMILES[2H]N1CCN(CC(F)F)CC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18F2N2O2/c1-20-14(19)11-4-2-10(3-5-11)12-8-18(7-6-17-12)9-13(15)16/h2-5,12-13,17H,6-9H2,1H3/i/hD
InChIKeyRUWZBHMFECHBKI-DYCDLGHISA-N
MW285.31 g/mol
LogP1.68
Rot. Bonds4

About methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate

methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate (PubChem CID 175829180) has the molecular formula C14H18F2N2O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate
PubChem CID175829180
Molecular FormulaC14H18F2N2O2
Molecular Weight285.31 g/mol
Exact Mass285.14
IUPAC Namemethyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate
SMILES[2H]N1CCN(CC(F)F)CC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18F2N2O2/c1-20-14(19)11-4-2-10(3-5-11)12-8-18(7-6-17-12)9-13(15)16/h2-5,12-13,17H,6-9H2,1H3/i/hD
InChIKeyRUWZBHMFECHBKI-DYCDLGHISA-N
XLogP1.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
CID 166158628
methyl 4-(1-deuterio-4-pyridazin-3-ylpiperazin-2-yl)benzoate
CID 175829200
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate
CID 176894565
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate
CID 71999533
methyl 4-[(2R,4R)-4-(difluoromethoxy)piperidin-2-yl]benzoate
CID 170982626
methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate
CID 166461035
methyl 4-(2-oxo-1,3-diazinan-4-yl)benzoate
CID 138974808
methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate
CID 170632746
methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate
CID 45072914

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate (CID 175829180) is methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate is [2H]N1CCN(CC(F)F)CC1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate?
The InChIKey is RUWZBHMFECHBKI-DYCDLGHISA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-20-14(19)11-4-2-10(3-5-11)12-8-18(7-6-17-12)9-13(15)16/h2-5,12-13,17H,6-9H2,1H3/i/hD.
What are the key properties of methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate?
methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate has a molecular weight of 285.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate is sourced from PubChem (CID 175829180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).