3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol

C16H16F2N2O2 — CID 124672778

IUPAC3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol
SMILESOc1ccc([C@@H]2NCCN[C@H]2c2ccc(O)cc2F)c(F)c1
InChIInChI=1S/C16H16F2N2O2/c17-13-7-9(21)1-3-11(13)15-16(20-6-5-19-15)12-4-2-10(22)8-14(12)18/h1-4,7-8,15-16,19-22H,5-6H2/t15-,16-/m0/s1
InChIKeyDKEODBFYIKFFAM-HOTGVXAUSA-N
MW306.31 g/mol
LogP2.35
Rot. Bonds2

About 3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol

3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol (PubChem CID 124672778) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol
PubChem CID124672778
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Name3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol
SMILESOc1ccc([C@@H]2NCCN[C@H]2c2ccc(O)cc2F)c(F)c1
InChIInChI=1S/C16H16F2N2O2/c17-13-7-9(21)1-3-11(13)15-16(20-6-5-19-15)12-4-2-10(22)8-14(12)18/h1-4,7-8,15-16,19-22H,5-6H2/t15-,16-/m0/s1
InChIKeyDKEODBFYIKFFAM-HOTGVXAUSA-N
XLogP2.35
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol?
The IUPAC name of 3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol (CID 124672778) is 3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol.
What is the SMILES notation for 3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol?
The canonical SMILES for 3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol is Oc1ccc([C@@H]2NCCN[C@H]2c2ccc(O)cc2F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol?
The InChIKey is DKEODBFYIKFFAM-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c17-13-7-9(21)1-3-11(13)15-16(20-6-5-19-15)12-4-2-10(22)8-14(12)18/h1-4,7-8,15-16,19-22H,5-6H2/t15-,16-/m0/s1.
What are the key properties of 3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol?
3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol has a molecular weight of 306.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2S,3S)-3-(2-fluoro-4-hydroxyphenyl)piperazin-2-yl]phenol is sourced from PubChem (CID 124672778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).