(2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine

C15H28F2N2O — CID 100748040

IUPAC(2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine
SMILESCOCCN1CCN(C[C@@H]2CCCC(F)(F)C2)C[C@@H]1C
InChIInChI=1S/C15H28F2N2O/c1-13-11-18(6-7-19(13)8-9-20-2)12-14-4-3-5-15(16,17)10-14/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyDHMBFZWXRMMKMD-UONOGXRCSA-N
MW290.40 g/mol
LogP2.46
Rot. Bonds5

About (2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine

(2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine (PubChem CID 100748040) has the molecular formula C15H28F2N2O and a molecular weight of 290.40 g/mol. Its IUPAC name is (2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine
PubChem CID100748040
Molecular FormulaC15H28F2N2O
Molecular Weight290.40 g/mol
Exact Mass290.22
IUPAC Name(2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine
SMILESCOCCN1CCN(C[C@@H]2CCCC(F)(F)C2)C[C@@H]1C
InChIInChI=1S/C15H28F2N2O/c1-13-11-18(6-7-19(13)8-9-20-2)12-14-4-3-5-15(16,17)10-14/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyDHMBFZWXRMMKMD-UONOGXRCSA-N
XLogP2.46
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine?
The IUPAC name of (2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine (CID 100748040) is (2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine.
What is the SMILES notation for (2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine?
The canonical SMILES for (2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine is COCCN1CCN(C[C@@H]2CCCC(F)(F)C2)C[C@@H]1C.
What is the InChIKey of (2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine?
The InChIKey is DHMBFZWXRMMKMD-UONOGXRCSA-N. The full InChI is InChI=1S/C15H28F2N2O/c1-13-11-18(6-7-19(13)8-9-20-2)12-14-4-3-5-15(16,17)10-14/h13-14H,3-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine?
(2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine has a molecular weight of 290.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(1R)-3,3-difluorocyclohexyl]methyl]-1-(2-methoxyethyl)-2-methylpiperazine is sourced from PubChem (CID 100748040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).