1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride

C15H18Cl2F6N2 — CID 171172858

IUPAC1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C15H17ClF6N2.ClH/c16-12-9-10(1-2-11(12)15(20,21)22)13(3-4-14(17,18)19)24-7-5-23-6-8-24;/h1-2,9,13,23H,3-8H2;1H/t13-;/m1./s1
InChIKeyZOZWHSGMXFUIFU-BTQNPOSSSA-N
MW411.22 g/mol
LogP5.07
Rot. Bonds4

About 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride

1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride (PubChem CID 171172858) has the molecular formula C15H18Cl2F6N2 and a molecular weight of 411.22 g/mol. Its IUPAC name is 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
PubChem CID171172858
Molecular FormulaC15H18Cl2F6N2
Molecular Weight411.22 g/mol
Exact Mass410.08
IUPAC Name1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C15H17ClF6N2.ClH/c16-12-9-10(1-2-11(12)15(20,21)22)13(3-4-14(17,18)19)24-7-5-23-6-8-24;/h1-2,9,13,23H,3-8H2;1H/t13-;/m1./s1
InChIKeyZOZWHSGMXFUIFU-BTQNPOSSSA-N
XLogP5.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.22
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172857
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174033
(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171174831
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171283528
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
(4R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174087
1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164324
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172870
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307155
1-[(1R)-1-(4-chloro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172632
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171165636

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride (CID 171172858) is 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride is Cl.FC(F)(F)CC[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The InChIKey is ZOZWHSGMXFUIFU-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H17ClF6N2.ClH/c16-12-9-10(1-2-11(12)15(20,21)22)13(3-4-14(17,18)19)24-7-5-23-6-8-24;/h1-2,9,13,23H,3-8H2;1H/t13-;/m1./s1.
What are the key properties of 1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride?
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride has a molecular weight of 411.22 g/mol, XLogP of 5.07, 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-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride is sourced from PubChem (CID 171172858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).