1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride

C18H26Cl2F4N2 — CID 171280105

IUPAC1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc([C@H](C2CCCCC2)N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C18H24F4N2.2ClH/c19-16-12-14(6-7-15(16)18(20,21)22)17(13-4-2-1-3-5-13)24-10-8-23-9-11-24;;/h6-7,12-13,17,23H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyFJOIBTYRAMTWIU-RMRYJAPISA-N
MW417.32 g/mol
LogP5.21
Rot. Bonds3

About 1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171280105) has the molecular formula C18H26Cl2F4N2 and a molecular weight of 417.32 g/mol. Its IUPAC name is 1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171280105
Molecular FormulaC18H26Cl2F4N2
Molecular Weight417.32 g/mol
Exact Mass416.14
IUPAC Name1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1cc([C@H](C2CCCCC2)N2CCNCC2)ccc1C(F)(F)F
InChIInChI=1S/C18H24F4N2.2ClH/c19-16-12-14(6-7-15(16)18(20,21)22)17(13-4-2-1-3-5-13)24-10-8-23-9-11-24;;/h6-7,12-13,17,23H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyFJOIBTYRAMTWIU-RMRYJAPISA-N
XLogP5.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(R)-cyclopentyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171171716
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171292729
1-[(S)-cyclopentyl-(3,4-difluorophenyl)methyl]piperazine
CID 95483787
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol;hydrochloride
CID 171168177
1-[(S)-cyclohexyl-[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171166052
1-[(R)-cyclohexyl-[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171171421
1-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]piperazine
CID 95471659
1-[(S)-(3-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171163414
1-[(R)-cyclohexyl-(3-fluoro-4-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171287647
1-[(R)-cyclopentyl-[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292518
1-[(S)-[4-chloro-3-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine
CID 171180022
1-[(S)-(5-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171275461

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride (CID 171280105) is 1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.Fc1cc([C@H](C2CCCCC2)N2CCNCC2)ccc1C(F)(F)F.
What is the InChIKey of 1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is FJOIBTYRAMTWIU-RMRYJAPISA-N. The full InChI is InChI=1S/C18H24F4N2.2ClH/c19-16-12-14(6-7-15(16)18(20,21)22)17(13-4-2-1-3-5-13)24-10-8-23-9-11-24;;/h6-7,12-13,17,23H,1-5,8-11H2;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 417.32 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclohexyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).