1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine

C17H26ClFN2 — CID 171171865

IUPAC1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine
SMILESCCCC(C)[C@H](c1c(F)ccc(C)c1Cl)N1CCNCC1
InChIInChI=1S/C17H26ClFN2/c1-4-5-13(3)17(21-10-8-20-9-11-21)15-14(19)7-6-12(2)16(15)18/h6-7,13,17,20H,4-5,8-11H2,1-3H3/t13?,17-/m1/s1
InChIKeyUSTVEVWWSJBPGG-LRHAYUFXSA-N
MW312.86 g/mol
LogP4.17
Rot. Bonds5

About 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine

1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine (PubChem CID 171171865) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine
PubChem CID171171865
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine
SMILESCCCC(C)[C@H](c1c(F)ccc(C)c1Cl)N1CCNCC1
InChIInChI=1S/C17H26ClFN2/c1-4-5-13(3)17(21-10-8-20-9-11-21)15-14(19)7-6-12(2)16(15)18/h6-7,13,17,20H,4-5,8-11H2,1-3H3/t13?,17-/m1/s1
InChIKeyUSTVEVWWSJBPGG-LRHAYUFXSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171166423
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)-2-methylpentyl]piperazine
CID 171173226
1-[(1R)-1-(3-fluoro-4-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171169689
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylpentyl]piperazine
CID 171168893
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171166493
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine
CID 171171984
1-[(1R)-2-methyl-1-(2,4,6-trifluorophenyl)pentyl]piperazine;hydrochloride
CID 171169865
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-2-methylpentyl]piperazine
CID 171170472
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine
CID 171171538
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine (CID 171171865) is 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine is CCCC(C)[C@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine?
The InChIKey is USTVEVWWSJBPGG-LRHAYUFXSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-4-5-13(3)17(21-10-8-20-9-11-21)15-14(19)7-6-12(2)16(15)18/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-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine?
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine has a molecular weight of 312.86 g/mol, XLogP of 4.17, 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-chloro-6-fluoro-3-methylphenyl)-2-methylpentyl]piperazine is sourced from PubChem (CID 171171865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).