1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride

C19H23Cl2FN2S — CID 171167494

IUPAC1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1ccccc1Sc1ccc(Cl)cc1)N1CCNCC1
InChIInChI=1S/C19H22ClFN2S.ClH/c20-15-5-7-16(8-6-15)24-19-4-2-1-3-17(19)18(9-10-21)23-13-11-22-12-14-23;/h1-8,18,22H,9-14H2;1H/t18-;/m0./s1
InChIKeyWNLCAVSOHQTMPP-FERBBOLQSA-N
MW401.38 g/mol
LogP5.22
Rot. Bonds6

About 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride

1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride (PubChem CID 171167494) has the molecular formula C19H23Cl2FN2S and a molecular weight of 401.38 g/mol. Its IUPAC name is 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride
PubChem CID171167494
Molecular FormulaC19H23Cl2FN2S
Molecular Weight401.38 g/mol
Exact Mass400.09
IUPAC Name1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1ccccc1Sc1ccc(Cl)cc1)N1CCNCC1
InChIInChI=1S/C19H22ClFN2S.ClH/c20-15-5-7-16(8-6-15)24-19-4-2-1-3-17(19)18(9-10-21)23-13-11-22-12-14-23;/h1-8,18,22H,9-14H2;1H/t18-;/m0./s1
InChIKeyWNLCAVSOHQTMPP-FERBBOLQSA-N
XLogP5.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2-fluoroethyl]piperazine
CID 171182175
1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride
CID 171296036
1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]butyl]piperazine;dihydrochloride
CID 171283416
1-[(1R)-3-fluoro-1-(2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171168334
1-[(1R)-1-[2-(4-chlorophenyl)sulfanylphenyl]-2,2-dimethylpropyl]piperazine
CID 171296041
1-[(1R)-3-fluoro-1-(2-iodophenyl)propyl]piperazine
CID 171172200
1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804
1-[(1R)-1-(4-chloro-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171169195
1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163964
1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171283412
1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
CID 171163975
1-[(1R)-1-(2-ethoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171169097

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride (CID 171167494) is 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride is Cl.FCC[C@@H](c1ccccc1Sc1ccc(Cl)cc1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride?
The InChIKey is WNLCAVSOHQTMPP-FERBBOLQSA-N. The full InChI is InChI=1S/C19H22ClFN2S.ClH/c20-15-5-7-16(8-6-15)24-19-4-2-1-3-17(19)18(9-10-21)23-13-11-22-12-14-23;/h1-8,18,22H,9-14H2;1H/t18-;/m0./s1.
What are the key properties of 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride has a molecular weight of 401.38 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2-(4-chlorophenyl)sulfanylphenyl]-3-fluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171167494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).