(2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride

C13H19ClF2N2 — CID 162420385

IUPAC(2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
SMILESC[C@@H]1CN(Cc2ccc(F)c(F)c2)[C@@H](C)CN1.Cl
InChIInChI=1S/C13H18F2N2.ClH/c1-9-7-17(10(2)6-16-9)8-11-3-4-12(14)13(15)5-11;/h3-5,9-10,16H,6-8H2,1-2H3;1H/t9-,10+;/m1./s1
InChIKeyFRNGZZSMEGCGAW-UXQCFNEQSA-N
MW276.76 g/mol
LogP2.57
Rot. Bonds2

About (2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride

(2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride (PubChem CID 162420385) has the molecular formula C13H19ClF2N2 and a molecular weight of 276.76 g/mol. Its IUPAC name is (2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
PubChem CID162420385
Molecular FormulaC13H19ClF2N2
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Name(2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
SMILESC[C@@H]1CN(Cc2ccc(F)c(F)c2)[C@@H](C)CN1.Cl
InChIInChI=1S/C13H18F2N2.ClH/c1-9-7-17(10(2)6-16-9)8-11-3-4-12(14)13(15)5-11;/h3-5,9-10,16H,6-8H2,1-2H3;1H/t9-,10+;/m1./s1
InChIKeyFRNGZZSMEGCGAW-UXQCFNEQSA-N
XLogP2.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The IUPAC name of (2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride (CID 162420385) is (2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride.
What is the SMILES notation for (2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The canonical SMILES for (2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride is C[C@@H]1CN(Cc2ccc(F)c(F)c2)[C@@H](C)CN1.Cl.
What is the InChIKey of (2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
The InChIKey is FRNGZZSMEGCGAW-UXQCFNEQSA-N. The full InChI is InChI=1S/C13H18F2N2.ClH/c1-9-7-17(10(2)6-16-9)8-11-3-4-12(14)13(15)5-11;/h3-5,9-10,16H,6-8H2,1-2H3;1H/t9-,10+;/m1./s1.
What are the key properties of (2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride?
(2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride has a molecular weight of 276.76 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 162420385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).