1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine

C16H23F3N2 — CID 171169052

IUPAC1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCc1cc(C)cc([C@@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C16H23F3N2/c1-12-9-13(2)11-14(10-12)15(3-4-16(17,18)19)21-7-5-20-6-8-21/h9-11,15,20H,3-8H2,1-2H3/t15-/m1/s1
InChIKeyPWMYVXLPTMHRCJ-OAHLLOKOSA-N
MW300.37 g/mol
LogP3.59
Rot. Bonds4

About 1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171169052) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171169052
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCc1cc(C)cc([C@@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C16H23F3N2/c1-12-9-13(2)11-14(10-12)15(3-4-16(17,18)19)21-7-5-20-6-8-21/h9-11,15,20H,3-8H2,1-2H3/t15-/m1/s1
InChIKeyPWMYVXLPTMHRCJ-OAHLLOKOSA-N
XLogP3.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
CID 171303015
1-[(1S)-1-(3,5-dimethylphenyl)butyl]piperazine;dihydrochloride
CID 171275537
1-[(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164426
1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
1-[(1R)-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171168494
2,6-diiodo-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171167835
1-[(1R)-1-(3,5-dimethylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175584
1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164324
2-methyl-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167189
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
1-[(1R)-4,4,4-trifluoro-1-(3-propan-2-ylphenyl)butyl]piperazine
CID 171172679

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine (CID 171169052) is 1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine is Cc1cc(C)cc([C@@H](CCC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is PWMYVXLPTMHRCJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-12-9-13(2)11-14(10-12)15(3-4-16(17,18)19)21-7-5-20-6-8-21/h9-11,15,20H,3-8H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 300.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171169052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).