1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride

C16H27Cl2FN2 — CID 171304499

IUPAC1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1ccc(F)c(C)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25FN2.2ClH/c1-4-12(2)16(19-9-7-18-8-10-19)14-5-6-15(17)13(3)11-14;;/h5-6,11-12,16,18H,4,7-10H2,1-3H3;2*1H/t12?,16-;;/m1../s1
InChIKeyHYDMJKCGGXOCRC-OVGNOAHWSA-N
MW337.31 g/mol
LogP3.97
Rot. Bonds4

About 1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171304499) has the molecular formula C16H27Cl2FN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171304499
Molecular FormulaC16H27Cl2FN2
Molecular Weight337.31 g/mol
Exact Mass336.15
IUPAC Name1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1ccc(F)c(C)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H25FN2.2ClH/c1-4-12(2)16(19-9-7-18-8-10-19)14-5-6-15(17)13(3)11-14;;/h5-6,11-12,16,18H,4,7-10H2,1-3H3;2*1H/t12?,16-;;/m1../s1
InChIKeyHYDMJKCGGXOCRC-OVGNOAHWSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304375
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304379
1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305039
2,6-dimethyl-4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304539
1-[(1R)-1-(3-fluoro-4-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171169689
1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
1-[(1S)-1-(2,5-difluorophenyl)-2-methylbutyl]piperazine
CID 171305268
1-[(1S)-2-methyl-1-(2,4,6-trifluorophenyl)butyl]piperazine;dihydrochloride
CID 171305299
1-[(1R)-1-(2-fluoro-5-iodophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304933
1-[(1R)-1-(5-fluoro-2-methylphenyl)-2-methylbutyl]piperazine
CID 171304510
1-[(1R)-3-fluoro-1-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 171169540
1-[(1S)-1-(2,6-dimethylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305273

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride (CID 171304499) is 1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@H](c1ccc(F)c(C)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is HYDMJKCGGXOCRC-OVGNOAHWSA-N. The full InChI is InChI=1S/C16H25FN2.2ClH/c1-4-12(2)16(19-9-7-18-8-10-19)14-5-6-15(17)13(3)11-14;;/h5-6,11-12,16,18H,4,7-10H2,1-3H3;2*1H/t12?,16-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 337.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-fluoro-3-methylphenyl)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171304499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).