1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride

C18H24Cl2F4N2 — CID 171166217

IUPAC1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
SMILESCl.Fc1c(Cl)cc(C(F)(F)F)cc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C18H23ClF4N2.ClH/c19-15-11-13(18(21,22)23)10-14(16(15)20)17(12-4-2-1-3-5-12)25-8-6-24-7-9-25;/h10-12,17,24H,1-9H2;1H/t17-;/m0./s1
InChIKeyIRGSWBYMCWGOCY-LMOVPXPDSA-N
MW415.30 g/mol
LogP5.45
Rot. Bonds3

About 1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride

1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride (PubChem CID 171166217) has the molecular formula C18H24Cl2F4N2 and a molecular weight of 415.30 g/mol. Its IUPAC name is 1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
PubChem CID171166217
Molecular FormulaC18H24Cl2F4N2
Molecular Weight415.30 g/mol
Exact Mass414.13
IUPAC Name1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
SMILESCl.Fc1c(Cl)cc(C(F)(F)F)cc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C18H23ClF4N2.ClH/c19-15-11-13(18(21,22)23)10-14(16(15)20)17(12-4-2-1-3-5-12)25-8-6-24-7-9-25;/h10-12,17,24H,1-9H2;1H/t17-;/m0./s1
InChIKeyIRGSWBYMCWGOCY-LMOVPXPDSA-N
XLogP5.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(R)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine
CID 171171472
1-[(R)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine
CID 171292567
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171171751
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;dihydrochloride
CID 171292778
1-[(S)-[3-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171283543
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171279941
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171279937
1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171278973
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;hydrochloride
CID 171162869
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292751
1-[(S)-cyclohexyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171165291
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171291687

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride (CID 171166217) is 1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride is Cl.Fc1c(Cl)cc(C(F)(F)F)cc1[C@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride?
The InChIKey is IRGSWBYMCWGOCY-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H23ClF4N2.ClH/c19-15-11-13(18(21,22)23)10-14(16(15)20)17(12-4-2-1-3-5-12)25-8-6-24-7-9-25;/h10-12,17,24H,1-9H2;1H/t17-;/m0./s1.
What are the key properties of 1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride?
1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride has a molecular weight of 415.30 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171166217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).