1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride

C16H24Cl3FN2 — CID 171280216

IUPAC1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
SMILESCc1ccc(F)c([C@H](CC2CC2)N2CCNCC2)c1Cl.Cl.Cl
InChIInChI=1S/C16H22ClFN2.2ClH/c1-11-2-5-13(18)15(16(11)17)14(10-12-3-4-12)20-8-6-19-7-9-20;;/h2,5,12,14,19H,3-4,6-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyCYOSCLCPTPENFZ-UTLKBRERSA-N
MW369.74 g/mol
LogP4.38
Rot. Bonds4

About 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride

1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride (PubChem CID 171280216) has the molecular formula C16H24Cl3FN2 and a molecular weight of 369.74 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
PubChem CID171280216
Molecular FormulaC16H24Cl3FN2
Molecular Weight369.74 g/mol
Exact Mass368.10
IUPAC Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
SMILESCc1ccc(F)c([C@H](CC2CC2)N2CCNCC2)c1Cl.Cl.Cl
InChIInChI=1S/C16H22ClFN2.2ClH/c1-11-2-5-13(18)15(16(11)17)14(10-12-3-4-12)20-8-6-19-7-9-20;;/h2,5,12,14,19H,3-4,6-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyCYOSCLCPTPENFZ-UTLKBRERSA-N
XLogP4.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.74
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-2-cyclopropyl-1-(2,3-dichloro-6-fluorophenyl)ethyl]piperazine
CID 171173184
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171166493
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171274071
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171171872
1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171283788
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171280221
1-[(R)-(2-chloro-6-fluoro-3-methylphenyl)-cyclopentylmethyl]piperazine
CID 171171851
1-[(1S)-2-cyclopropyl-1-(2,4,6-trimethylphenyl)ethyl]piperazine;dihydrochloride
CID 171277972
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
CID 171297826

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride (CID 171280216) is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride is Cc1ccc(F)c([C@H](CC2CC2)N2CCNCC2)c1Cl.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride?
The InChIKey is CYOSCLCPTPENFZ-UTLKBRERSA-N. The full InChI is InChI=1S/C16H22ClFN2.2ClH/c1-11-2-5-13(18)15(16(11)17)14(10-12-3-4-12)20-8-6-19-7-9-20;;/h2,5,12,14,19H,3-4,6-10H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride has a molecular weight of 369.74 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).