1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine

C16H18ClFN2O — CID 171177034

IUPAC1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine
SMILESCc1ccc(Cl)c([C@@H](c2ccco2)N2CCNCC2)c1F
InChIInChI=1S/C16H18ClFN2O/c1-11-4-5-12(17)14(15(11)18)16(13-3-2-10-21-13)20-8-6-19-7-9-20/h2-5,10,16,19H,6-9H2,1H3/t16-/m1/s1
InChIKeyPJGMIZHDZFLURB-MRXNPFEDSA-N
MW308.78 g/mol
LogP3.38
Rot. Bonds3

About 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine

1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine (PubChem CID 171177034) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine
PubChem CID171177034
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC Name1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine
SMILESCc1ccc(Cl)c([C@@H](c2ccco2)N2CCNCC2)c1F
InChIInChI=1S/C16H18ClFN2O/c1-11-4-5-12(17)14(15(11)18)16(13-3-2-10-21-13)20-8-6-19-7-9-20/h2-5,10,16,19H,6-9H2,1H3/t16-/m1/s1
InChIKeyPJGMIZHDZFLURB-MRXNPFEDSA-N
XLogP3.38
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-(3,6-dichloro-2-fluorophenyl)-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171178008
1-[(S)-(2-chloro-5-fluorophenyl)-(furan-2-yl)methyl]piperazine
CID 171176466
1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-thiophen-3-ylmethyl]piperazine;hydrochloride
CID 171180363
1-[(1S)-1-(6-chloro-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166092
1-[(R)-(2,6-difluoro-4-methoxyphenyl)-(furan-2-yl)methyl]piperazine
CID 171181410
1-[(S)-(2,6-difluoro-3-methoxyphenyl)-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171178044
1-[(R)-(2-bromo-6-fluorophenyl)-(furan-2-yl)methyl]piperazine
CID 171179162
1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553
1-[(R)-furan-2-yl-(2,3,5-trifluorophenyl)methyl]piperazine
CID 171179613
1-[(S)-(2-fluoro-3-methoxyphenyl)-(furan-2-yl)methyl]piperazine
CID 171176498
1-[(S)-(3,6-dichloro-2-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 171178009
1-[(S)-furan-2-yl-(2,4,5-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171177233

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine (CID 171177034) is 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine is Cc1ccc(Cl)c([C@@H](c2ccco2)N2CCNCC2)c1F.
What is the InChIKey of 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine?
The InChIKey is PJGMIZHDZFLURB-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-11-4-5-12(17)14(15(11)18)16(13-3-2-10-21-13)20-8-6-19-7-9-20/h2-5,10,16,19H,6-9H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine?
1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine has a molecular weight of 308.78 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(6-chloro-2-fluoro-3-methylphenyl)-(furan-2-yl)methyl]piperazine is sourced from PubChem (CID 171177034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).