[4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride

C15H19ClF4N2O3 — CID 69141564

IUPAC[4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride
SMILESC[C@@H]1CNC[C@H](C)N1C(=O)OCc1c(F)cc(OC(F)F)cc1F.Cl
InChIInChI=1S/C15H18F4N2O3.ClH/c1-8-5-20-6-9(2)21(8)15(22)23-7-11-12(16)3-10(4-13(11)17)24-14(18)19;/h3-4,8-9,14,20H,5-7H2,1-2H3;1H/t8-,9+;
InChIKeyXHKQWZCHDZLJNR-UFIFRZAQSA-N
MW386.77 g/mol
LogP3.31
Rot. Bonds4

About [4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride

[4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride (PubChem CID 69141564) has the molecular formula C15H19ClF4N2O3 and a molecular weight of 386.77 g/mol. Its IUPAC name is [4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride
PubChem CID69141564
Molecular FormulaC15H19ClF4N2O3
Molecular Weight386.77 g/mol
Exact Mass386.10
IUPAC Name[4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride
SMILESC[C@@H]1CNC[C@H](C)N1C(=O)OCc1c(F)cc(OC(F)F)cc1F.Cl
InChIInChI=1S/C15H18F4N2O3.ClH/c1-8-5-20-6-9(2)21(8)15(22)23-7-11-12(16)3-10(4-13(11)17)24-14(18)19;/h3-4,8-9,14,20H,5-7H2,1-2H3;1H/t8-,9+;
InChIKeyXHKQWZCHDZLJNR-UFIFRZAQSA-N
XLogP3.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of [4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride (CID 69141564) is [4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for [4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for [4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride is C[C@@H]1CNC[C@H](C)N1C(=O)OCc1c(F)cc(OC(F)F)cc1F.Cl.
What is the InChIKey of [4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is XHKQWZCHDZLJNR-UFIFRZAQSA-N. The full InChI is InChI=1S/C15H18F4N2O3.ClH/c1-8-5-20-6-9(2)21(8)15(22)23-7-11-12(16)3-10(4-13(11)17)24-14(18)19;/h3-4,8-9,14,20H,5-7H2,1-2H3;1H/t8-,9+;.
What are the key properties of [4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
[4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 386.77 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69141564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).