1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine

C14H20F2N2 — CID 171288145

IUPAC1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine
SMILESCc1cc(C)cc([C@@H](C(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H20F2N2/c1-10-7-11(2)9-12(8-10)13(14(15)16)18-5-3-17-4-6-18/h7-9,13-14,17H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyHNQHCZSUBPAZFR-ZDUSSCGKSA-N
MW254.32 g/mol
LogP2.51
Rot. Bonds3

About 1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine

1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine (PubChem CID 171288145) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine
PubChem CID171288145
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine
SMILESCc1cc(C)cc([C@@H](C(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H20F2N2/c1-10-7-11(2)9-12(8-10)13(14(15)16)18-5-3-17-4-6-18/h7-9,13-14,17H,3-6H2,1-2H3/t13-/m0/s1
InChIKeyHNQHCZSUBPAZFR-ZDUSSCGKSA-N
XLogP2.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-2,2-difluoro-1-(4-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171281539
1-[(1S)-1-(3,5-dibromophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171295338
1-[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]piperazine
CID 171287219
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398
1-[(1R)-1-(3,5-dimethylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175584
1-[(1R)-1-(2,4-dimethylphenyl)-2,2-difluoroethyl]piperazine
CID 171282246
1-[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171285864
1-[(1R)-1-(4-ethylphenyl)-2,2-difluoroethyl]piperazine
CID 171281145
1-[(R)-cyclopentyl-(3,5-dimethylphenyl)methyl]piperazine
CID 171288154
1-[(1S)-2,2-difluoro-1-(4-methylsulfanylphenyl)ethyl]piperazine
CID 171294567
1-[(1S)-2,2-difluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171289543
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol
CID 171281738

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine (CID 171288145) is 1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine is Cc1cc(C)cc([C@@H](C(F)F)N2CCNCC2)c1.
What is the InChIKey of 1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine?
The InChIKey is HNQHCZSUBPAZFR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-10-7-11(2)9-12(8-10)13(14(15)16)18-5-3-17-4-6-18/h7-9,13-14,17H,3-6H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine?
1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine has a molecular weight of 254.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dimethylphenyl)-2,2-difluoroethyl]piperazine is sourced from PubChem (CID 171288145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).