propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate

C19H28F2N2O2 — CID 123726778

IUPACpropan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate
SMILESCCc1cccc(C(C)(F)F)c1CN1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C19H28F2N2O2/c1-5-15-7-6-8-17(19(4,20)21)16(15)13-22-9-11-23(12-10-22)18(24)25-14(2)3/h6-8,14H,5,9-13H2,1-4H3
InChIKeyAOFYHHQWMOPZPM-UHFFFAOYSA-N
MW354.44 g/mol
LogP4.02
Rot. Bonds5

About propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate

propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 123726778) has the molecular formula C19H28F2N2O2 and a molecular weight of 354.44 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate
PubChem CID123726778
Molecular FormulaC19H28F2N2O2
Molecular Weight354.44 g/mol
Exact Mass354.21
IUPAC Namepropan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate
SMILESCCc1cccc(C(C)(F)F)c1CN1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C19H28F2N2O2/c1-5-15-7-6-8-17(19(4,20)21)16(15)13-22-9-11-23(12-10-22)18(24)25-14(2)3/h6-8,14H,5,9-13H2,1-4H3
InChIKeyAOFYHHQWMOPZPM-UHFFFAOYSA-N
XLogP4.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
4-(2-Naphthalenylmethyl)-1-piperazinecarboxylic acid ethyl ester
CID 782428
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
ethyl N-(2-amino-2-methylpropyl)-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
CID 155699138
Ethyl 4-(2-fluorobenzyl)-1-piperazinecarboxylate
CID 782970
Ethyl 4-(2,6-difluorobenzyl)-1-piperazinecarboxylate
CID 2055478
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
US10030020, Example 162
CID 132114524
US10030020, Example 149
CID 132114549
US10030020, Example 147
CID 132114562
US10030020, Example 152
CID 132114588
US10030020, Example 160
CID 132114666

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate (CID 123726778) is propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate is CCc1cccc(C(C)(F)F)c1CN1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is AOFYHHQWMOPZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N2O2/c1-5-15-7-6-8-17(19(4,20)21)16(15)13-22-9-11-23(12-10-22)18(24)25-14(2)3/h6-8,14H,5,9-13H2,1-4H3.
What are the key properties of propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate?
propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 354.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(1,1-difluoroethyl)-6-ethylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123726778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).