1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

C15H21Cl2F3N2 — CID 171164324

IUPAC1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C15H20ClF3N2.ClH/c1-11-2-3-12(10-13(11)16)14(4-5-15(17,18)19)21-8-6-20-7-9-21;/h2-3,10,14,20H,4-9H2,1H3;1H/t14-;/m0./s1
InChIKeyOQVDQZLMAFNDTL-UQKRIMTDSA-N
MW357.25 g/mol
LogP4.36
Rot. Bonds4

About 1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (PubChem CID 171164324) has the molecular formula C15H21Cl2F3N2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
PubChem CID171164324
Molecular FormulaC15H21Cl2F3N2
Molecular Weight357.25 g/mol
Exact Mass356.10
IUPAC Name1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1Cl.Cl
InChIInChI=1S/C15H20ClF3N2.ClH/c1-11-2-3-12(10-13(11)16)14(4-5-15(17,18)19)21-8-6-20-7-9-21;/h2-3,10,14,20H,4-9H2,1H3;1H/t14-;/m0./s1
InChIKeyOQVDQZLMAFNDTL-UQKRIMTDSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(4-chloro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172632
1-[(1R)-1-(3-chloro-4-methylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182495
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172858
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172857
1-[(1R)-1-(3-chloro-4-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171307770
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171165636
1-[(1S)-4,4,4-trifluoro-1-(4-methylphenyl)butyl]piperazine;dihydrochloride
CID 171303015
2-methyl-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167189
1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine
CID 171167255
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303163
1-[(1S)-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171163032

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (CID 171164324) is 1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is Cc1ccc([C@H](CCC(F)(F)F)N2CCNCC2)cc1Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The InChIKey is OQVDQZLMAFNDTL-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H20ClF3N2.ClH/c1-11-2-3-12(10-13(11)16)14(4-5-15(17,18)19)21-8-6-20-7-9-21;/h2-3,10,14,20H,4-9H2,1H3;1H/t14-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride has a molecular weight of 357.25 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is sourced from PubChem (CID 171164324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).