1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine

C17H24F2N2O — CID 171280426

IUPAC1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
SMILESCc1ccc([C@H](C2CCOCC2)N2CCNCC2)c(F)c1F
InChIInChI=1S/C17H24F2N2O/c1-12-2-3-14(16(19)15(12)18)17(13-4-10-22-11-5-13)21-8-6-20-7-9-21/h2-3,13,17,20H,4-11H2,1H3/t17-/m0/s1
InChIKeyAMRQIHFVQHBPRX-KRWDZBQOSA-N
MW310.39 g/mol
LogP2.65
Rot. Bonds3

About 1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine

1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171280426) has the molecular formula C17H24F2N2O and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
PubChem CID171280426
Molecular FormulaC17H24F2N2O
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
SMILESCc1ccc([C@H](C2CCOCC2)N2CCNCC2)c(F)c1F
InChIInChI=1S/C17H24F2N2O/c1-12-2-3-14(16(19)15(12)18)17(13-4-10-22-11-5-13)21-8-6-20-7-9-21/h2-3,13,17,20H,4-11H2,1H3/t17-/m0/s1
InChIKeyAMRQIHFVQHBPRX-KRWDZBQOSA-N
XLogP2.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(2-fluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171287989
1-[(R)-(4-methylnaphthalen-1-yl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171292440
1-[(S)-(4-methoxy-2-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171282623
1-[(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171279258
1-[(R)-(2-bromo-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171288124
1-[(R)-cyclopropyl-(2,3,4-trifluorophenyl)methyl]piperazine;dihydrochloride
CID 171290613
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464
1-[(S)-cyclopentyl-(2,3,4-trifluorophenyl)methyl]piperazine
CID 171164909
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300298
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine
CID 171296698
2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298220

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine (CID 171280426) is 1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine is Cc1ccc([C@H](C2CCOCC2)N2CCNCC2)c(F)c1F.
What is the InChIKey of 1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is AMRQIHFVQHBPRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24F2N2O/c1-12-2-3-14(16(19)15(12)18)17(13-4-10-22-11-5-13)21-8-6-20-7-9-21/h2-3,13,17,20H,4-11H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine?
1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 310.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2,3-difluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171280426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).