(2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine

C17H26F2N2O — CID 138001461

IUPAC(2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine
SMILESCOCCN1[C@H](C)CN(CCc2ccc(F)c(F)c2)C[C@@H]1C
InChIInChI=1S/C17H26F2N2O/c1-13-11-20(12-14(2)21(13)8-9-22-3)7-6-15-4-5-16(18)17(19)10-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3/t13-,14+
InChIKeyBZGQAWAXDDPDAR-OKILXGFUSA-N
MW312.40 g/mol
LogP2.55
Rot. Bonds6

About (2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine

(2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine (PubChem CID 138001461) has the molecular formula C17H26F2N2O and a molecular weight of 312.40 g/mol. Its IUPAC name is (2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine.

Molecular Properties

Compound Name(2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine
PubChem CID138001461
Molecular FormulaC17H26F2N2O
Molecular Weight312.40 g/mol
Exact Mass312.20
IUPAC Name(2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine
SMILESCOCCN1[C@H](C)CN(CCc2ccc(F)c(F)c2)C[C@@H]1C
InChIInChI=1S/C17H26F2N2O/c1-13-11-20(12-14(2)21(13)8-9-22-3)7-6-15-4-5-16(18)17(19)10-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3/t13-,14+
InChIKeyBZGQAWAXDDPDAR-OKILXGFUSA-N
XLogP2.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine?
The IUPAC name of (2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine (CID 138001461) is (2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine.
What is the SMILES notation for (2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine?
The canonical SMILES for (2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine is COCCN1[C@H](C)CN(CCc2ccc(F)c(F)c2)C[C@@H]1C.
What is the InChIKey of (2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine?
The InChIKey is BZGQAWAXDDPDAR-OKILXGFUSA-N. The full InChI is InChI=1S/C17H26F2N2O/c1-13-11-20(12-14(2)21(13)8-9-22-3)7-6-15-4-5-16(18)17(19)10-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3/t13-,14+.
What are the key properties of (2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine?
(2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine has a molecular weight of 312.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[2-(3,4-difluorophenyl)ethyl]-1-(2-methoxyethyl)-2,6-dimethylpiperazine is sourced from PubChem (CID 138001461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).