1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride

C16H20Cl2F4N2 — CID 171180441

IUPAC1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride
SMILESCl.Fc1c(Cl)ccc(C(F)(F)F)c1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C16H19ClF4N2.ClH/c17-12-5-4-11(16(19,20)21)13(14(12)18)15(10-2-1-3-10)23-8-6-22-7-9-23;/h4-5,10,15,22H,1-3,6-9H2;1H/t15-;/m0./s1
InChIKeyUIYUXALOVOFYSB-RSAXXLAASA-N
MW387.25 g/mol
LogP4.67
Rot. Bonds3

About 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride

1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride (PubChem CID 171180441) has the molecular formula C16H20Cl2F4N2 and a molecular weight of 387.25 g/mol. Its IUPAC name is 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride
PubChem CID171180441
Molecular FormulaC16H20Cl2F4N2
Molecular Weight387.25 g/mol
Exact Mass386.09
IUPAC Name1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride
SMILESCl.Fc1c(Cl)ccc(C(F)(F)F)c1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C16H19ClF4N2.ClH/c17-12-5-4-11(16(19,20)21)13(14(12)18)15(10-2-1-3-10)23-8-6-22-7-9-23;/h4-5,10,15,22H,1-3,6-9H2;1H/t15-;/m0./s1
InChIKeyUIYUXALOVOFYSB-RSAXXLAASA-N
XLogP4.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171166160
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclopropylmethyl]piperazine
CID 171279971
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171176993
1-[(S)-(3-chloro-2,6-difluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171180317
1-[(R)-(3-chloro-2,6-difluorophenyl)-cyclohexylmethyl]piperazine
CID 171171500
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171292589
1-[(S)-[4-chloro-3-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine
CID 171180022
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171299571
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302888
1-[(S)-cyclopentyl-(2,3-dichloro-6-fluorophenyl)methyl]piperazine;hydrochloride
CID 171167632
3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171297931
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride (CID 171180441) is 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride is Cl.Fc1c(Cl)ccc(C(F)(F)F)c1[C@H](C1CCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride?
The InChIKey is UIYUXALOVOFYSB-RSAXXLAASA-N. The full InChI is InChI=1S/C16H19ClF4N2.ClH/c17-12-5-4-11(16(19,20)21)13(14(12)18)15(10-2-1-3-10)23-8-6-22-7-9-23;/h4-5,10,15,22H,1-3,6-9H2;1H/t15-;/m0./s1.
What are the key properties of 1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride?
1-[(S)-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride has a molecular weight of 387.25 g/mol, XLogP of 4.67, 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-6-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171180441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).