1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine

C17H26F2N2 — CID 171171984

IUPAC1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine
SMILESCCCC(C)[C@H](c1ccc(C)c(F)c1F)N1CCNCC1
InChIInChI=1S/C17H26F2N2/c1-4-5-13(3)17(21-10-8-20-9-11-21)14-7-6-12(2)15(18)16(14)19/h6-7,13,17,20H,4-5,8-11H2,1-3H3/t13?,17-/m1/s1
InChIKeyIHTIJRJYPIAORK-LRHAYUFXSA-N
MW296.40 g/mol
LogP3.66
Rot. Bonds5

About 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine

1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine (PubChem CID 171171984) has the molecular formula C17H26F2N2 and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine
PubChem CID171171984
Molecular FormulaC17H26F2N2
Molecular Weight296.40 g/mol
Exact Mass296.21
IUPAC Name1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine
SMILESCCCC(C)[C@H](c1ccc(C)c(F)c1F)N1CCNCC1
InChIInChI=1S/C17H26F2N2/c1-4-5-13(3)17(21-10-8-20-9-11-21)14-7-6-12(2)15(18)16(14)19/h6-7,13,17,20H,4-5,8-11H2,1-3H3/t13?,17-/m1/s1
InChIKeyIHTIJRJYPIAORK-LRHAYUFXSA-N
XLogP3.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3-fluoro-2-methylphenyl)-2-methylpentyl]piperazine
CID 171163935
1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171170836
1-[(1R)-1-(2-bromo-4-fluorophenyl)-2-methylpentyl]piperazine
CID 171168949
1-[(1R)-1-(3-fluoro-4-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171169689
1-[(1R)-2-methyl-1-(2,4,5-trifluorophenyl)pentyl]piperazine
CID 171171899
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine
CID 171171865
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171166423
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171163196
1-[(1S)-1-(2,3-difluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
CID 171166576
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-fluoroethyl]piperazine
CID 171182650
1-[(1R)-1-(5-fluoro-2-methylphenyl)-2-methylbutyl]piperazine
CID 171304510
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171171999

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine (CID 171171984) is 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine is CCCC(C)[C@H](c1ccc(C)c(F)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine?
The InChIKey is IHTIJRJYPIAORK-LRHAYUFXSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-4-5-13(3)17(21-10-8-20-9-11-21)14-7-6-12(2)15(18)16(14)19/h6-7,13,17,20H,4-5,8-11H2,1-3H3/t13?,17-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine?
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine has a molecular weight of 296.40 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine is sourced from PubChem (CID 171171984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).