1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride

C17H25Cl2F3N2 — CID 171167614

IUPAC1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
SMILESCCCC(C)[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl
InChIInChI=1S/C17H24ClF3N2.ClH/c1-3-4-12(2)16(23-9-7-22-8-10-23)13-5-6-14(15(18)11-13)17(19,20)21;/h5-6,11-12,16,22H,3-4,7-10H2,1-2H3;1H/t12?,16-;/m0./s1
InChIKeyQWRJCTKRUNFAMF-LDYGMWQQSA-N
MW385.30 g/mol
LogP5.16
Rot. Bonds5

About 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride

1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride (PubChem CID 171167614) has the molecular formula C17H25Cl2F3N2 and a molecular weight of 385.30 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
PubChem CID171167614
Molecular FormulaC17H25Cl2F3N2
Molecular Weight385.30 g/mol
Exact Mass384.13
IUPAC Name1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
SMILESCCCC(C)[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl
InChIInChI=1S/C17H24ClF3N2.ClH/c1-3-4-12(2)16(23-9-7-22-8-10-23)13-5-6-14(15(18)11-13)17(19,20)21;/h5-6,11-12,16,22H,3-4,7-10H2,1-2H3;1H/t12?,16-;/m0./s1
InChIKeyQWRJCTKRUNFAMF-LDYGMWQQSA-N
XLogP5.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.30
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-methylpentyl]piperazine
CID 171168893
1-[(1S)-1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171165396
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine
CID 171171538
1-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171162908
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309700
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308402
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172858
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171166477
1-[(1R)-1-(3-fluoro-4-methylphenyl)-2-methylpentyl]piperazine;hydrochloride
CID 171169689
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171170523
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172857
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171296146

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride (CID 171167614) is 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride is CCCC(C)[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride?
The InChIKey is QWRJCTKRUNFAMF-LDYGMWQQSA-N. The full InChI is InChI=1S/C17H24ClF3N2.ClH/c1-3-4-12(2)16(23-9-7-22-8-10-23)13-5-6-14(15(18)11-13)17(19,20)21;/h5-6,11-12,16,22H,3-4,7-10H2,1-2H3;1H/t12?,16-;/m0./s1.
What are the key properties of 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride?
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride has a molecular weight of 385.30 g/mol, XLogP of 5.16, 5 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-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride is sourced from PubChem (CID 171167614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).