1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride

C15H16Cl3FN2O — CID 171178008

IUPAC1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride
SMILESCl.Fc1c(Cl)ccc(Cl)c1[C@@H](c1ccco1)N1CCNCC1
InChIInChI=1S/C15H15Cl2FN2O.ClH/c16-10-3-4-11(17)14(18)13(10)15(12-2-1-9-21-12)20-7-5-19-6-8-20;/h1-4,9,15,19H,5-8H2;1H/t15-;/m1./s1
InChIKeyVNGLHHGJAWGVFY-XFULWGLBSA-N
MW365.66 g/mol
LogP4.14
Rot. Bonds3

About 1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride

1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride (PubChem CID 171178008) has the molecular formula C15H16Cl3FN2O and a molecular weight of 365.66 g/mol. Its IUPAC name is 1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride
PubChem CID171178008
Molecular FormulaC15H16Cl3FN2O
Molecular Weight365.66 g/mol
Exact Mass364.03
IUPAC Name1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride
SMILESCl.Fc1c(Cl)ccc(Cl)c1[C@@H](c1ccco1)N1CCNCC1
InChIInChI=1S/C15H15Cl2FN2O.ClH/c16-10-3-4-11(17)14(18)13(10)15(12-2-1-9-21-12)20-7-5-19-6-8-20;/h1-4,9,15,19H,5-8H2;1H/t15-;/m1./s1
InChIKeyVNGLHHGJAWGVFY-XFULWGLBSA-N
XLogP4.14
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine
CID 171177034
1-[(S)-(2-chloro-5-fluorophenyl)-(furan-2-yl)methyl]piperazine
CID 171176466
1-[(R)-(3,6-dichloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171181440
1-[(S)-(3,6-dichloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171178009
1-[(S)-(2,6-difluoro-3-methoxyphenyl)-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171178044
1-[(R)-(5-chlorothiophen-2-yl)-(3,6-dichloro-2-fluorophenyl)methyl]piperazine;hydrochloride
CID 171181447
1-[(R)-(2-bromo-6-fluorophenyl)-(furan-2-yl)methyl]piperazine
CID 171179162
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171283772
1-[(S)-furan-2-yl-(2,4,5-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171177233
1-[(R)-(2,6-difluoro-4-methoxyphenyl)-(furan-2-yl)methyl]piperazine
CID 171181410
1-[(S)-[3-chloro-4-(trifluoromethyl)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171177928
1-[(R)-(2-bromo-3-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171179378

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride (CID 171178008) is 1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride is Cl.Fc1c(Cl)ccc(Cl)c1[C@@H](c1ccco1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride?
The InChIKey is VNGLHHGJAWGVFY-XFULWGLBSA-N. The full InChI is InChI=1S/C15H15Cl2FN2O.ClH/c16-10-3-4-11(17)14(18)13(10)15(12-2-1-9-21-12)20-7-5-19-6-8-20;/h1-4,9,15,19H,5-8H2;1H/t15-;/m1./s1.
What are the key properties of 1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride?
1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride has a molecular weight of 365.66 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 171178008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).