2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol

C16H22ClFN2O2 — CID 171300298

IUPAC2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1c([C@@H](C2CCOCC2)N2CCNCC2)ccc(F)c1Cl
InChIInChI=1S/C16H22ClFN2O2/c17-14-13(18)2-1-12(16(14)21)15(11-3-9-22-10-4-11)20-7-5-19-6-8-20/h1-2,11,15,19,21H,3-10H2/t15-/m1/s1
InChIKeyRRHIHWOQYUMYRX-OAHLLOKOSA-N
MW328.82 g/mol
LogP2.56
Rot. Bonds3

About 2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol

2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171300298) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171300298
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.82 g/mol
Exact Mass328.14
IUPAC Name2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1c([C@@H](C2CCOCC2)N2CCNCC2)ccc(F)c1Cl
InChIInChI=1S/C16H22ClFN2O2/c17-14-13(18)2-1-12(16(14)21)15(11-3-9-22-10-4-11)20-7-5-19-6-8-20/h1-2,11,15,19,21H,3-10H2/t15-/m1/s1
InChIKeyRRHIHWOQYUMYRX-OAHLLOKOSA-N
XLogP2.56
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171300291
2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171297812
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
1-[(R)-(2-fluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171287989
1-[(R)-(2-fluoro-5-iodophenyl)-(oxan-4-yl)methyl]piperazine
CID 171296698
1-[(R)-(3-chloro-2,6-difluorophenyl)-(oxan-4-yl)methyl]piperazine
CID 171292469
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 2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171300298) is 2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol is Oc1c([C@@H](C2CCOCC2)N2CCNCC2)ccc(F)c1Cl.
What is the InChIKey of 2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is RRHIHWOQYUMYRX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c17-14-13(18)2-1-12(16(14)21)15(11-3-9-22-10-4-11)20-7-5-19-6-8-20/h1-2,11,15,19,21H,3-10H2/t15-/m1/s1.
What are the key properties of 2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol has a molecular weight of 328.82 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171300298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).