1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

C16H24Cl3FN2O — CID 171275464

IUPAC1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Cl)cc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22ClFN2O.2ClH/c17-13-1-2-15(18)14(11-13)16(12-3-9-21-10-4-12)20-7-5-19-6-8-20;;/h1-2,11-12,16,19H,3-10H2;2*1H/t16-;;/m0../s1
InChIKeyDFGKFOJQVNIQGS-SQKCAUCHSA-N
MW385.74 g/mol
LogP3.70
Rot. Bonds3

About 1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride

1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (PubChem CID 171275464) has the molecular formula C16H24Cl3FN2O and a molecular weight of 385.74 g/mol. Its IUPAC name is 1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
PubChem CID171275464
Molecular FormulaC16H24Cl3FN2O
Molecular Weight385.74 g/mol
Exact Mass384.09
IUPAC Name1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Cl)cc1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H22ClFN2O.2ClH/c17-13-1-2-15(18)14(11-13)16(12-3-9-21-10-4-12)20-7-5-19-6-8-20;;/h1-2,11-12,16,19H,3-10H2;2*1H/t16-;;/m0../s1
InChIKeyDFGKFOJQVNIQGS-SQKCAUCHSA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.74
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(S)-(5-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171275461
1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine
CID 171296698
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171291034
1-[(S)-[2-fluoro-5-(trifluoromethoxy)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171284104
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300298
1-[(R)-cyclopropyl-(2,5-difluorophenyl)methyl]piperazine;dihydrochloride
CID 171289674
1-[(S)-cyclopropyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171275931
1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171282763
1-[(S)-(4-chloro-2-fluorophenyl)-cyclobutylmethyl]piperazine;hydrochloride
CID 171179117
1-[(R)-(4-chloro-2-fluorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171288701
1-[(S)-[2-(4-chlorophenyl)sulfanylphenyl]-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171283412

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride (CID 171275464) is 1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(Cl)cc1[C@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
The InChIKey is DFGKFOJQVNIQGS-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H22ClFN2O.2ClH/c17-13-1-2-15(18)14(11-13)16(12-3-9-21-10-4-12)20-7-5-19-6-8-20;;/h1-2,11-12,16,19H,3-10H2;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride?
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride has a molecular weight of 385.74 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171275464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).