1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine

C17H25FN2O2 — CID 171280770

IUPAC1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
SMILESCOc1cccc(F)c1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C17H25FN2O2/c1-21-15-4-2-3-14(18)16(15)17(13-5-11-22-12-6-13)20-9-7-19-8-10-20/h2-4,13,17,19H,5-12H2,1H3/t17-/m0/s1
InChIKeyJVANGKPIZLLQGZ-KRWDZBQOSA-N
MW308.40 g/mol
LogP2.21
Rot. Bonds4

About 1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine

1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine (PubChem CID 171280770) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
PubChem CID171280770
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine
SMILESCOc1cccc(F)c1[C@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C17H25FN2O2/c1-21-15-4-2-3-14(18)16(15)17(13-5-11-22-12-6-13)20-9-7-19-8-10-20/h2-4,13,17,19H,5-12H2,1H3/t17-/m0/s1
InChIKeyJVANGKPIZLLQGZ-KRWDZBQOSA-N
XLogP2.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-cyclopropyl-(2-fluoro-6-methoxyphenyl)methyl]piperazine;dihydrochloride
CID 171280765
2-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171294267
1-[(S)-cyclobutyl-(2,6-difluorophenyl)methyl]piperazine
CID 171179290
1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171282763
6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171298619
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619
3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298660
3-bromo-6-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301139
1-[(R)-(3-bromo-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171290327
1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine
CID 171167774
1-[(R)-(3-chloro-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171292469
1-[(R)-oxan-4-yl-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 171286451

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine (CID 171280770) is 1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine is COc1cccc(F)c1[C@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine?
The InChIKey is JVANGKPIZLLQGZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-21-15-4-2-3-14(18)16(15)17(13-5-11-22-12-6-13)20-9-7-19-8-10-20/h2-4,13,17,19H,5-12H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine?
1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine has a molecular weight of 308.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(2-fluoro-6-methoxyphenyl)-(oxan-4-yl)methyl]piperazine is sourced from PubChem (CID 171280770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).