(3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol

C20H24F2N2O2 — CID 171177481

IUPAC(3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@H](c1ccc(OCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C20H24F2N2O2/c21-20(22,15-25)19(24-12-10-23-11-13-24)17-6-8-18(9-7-17)26-14-16-4-2-1-3-5-16/h1-9,19,23,25H,10-15H2/t19-/m0/s1
InChIKeyWDXBMPVNNYYCRE-IBGZPJMESA-N
MW362.42 g/mol
LogP2.84
Rot. Bonds7

About (3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol

(3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 171177481) has the molecular formula C20H24F2N2O2 and a molecular weight of 362.42 g/mol. Its IUPAC name is (3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID171177481
Molecular FormulaC20H24F2N2O2
Molecular Weight362.42 g/mol
Exact Mass362.18
IUPAC Name(3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
SMILESOCC(F)(F)[C@H](c1ccc(OCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C20H24F2N2O2/c21-20(22,15-25)19(24-12-10-23-11-13-24)17-6-8-18(9-7-17)26-14-16-4-2-1-3-5-16/h1-9,19,23,25H,10-15H2/t19-/m0/s1
InChIKeyWDXBMPVNNYYCRE-IBGZPJMESA-N
XLogP2.84
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2,2-dimethyl-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171190739
1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171293730
(3S)-2,2-difluoro-3-(4-phenoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171176910
(3S)-2,2-difluoro-3-phenyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178859
(3S)-3-[4-(difluoromethoxy)phenyl]-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176371
(2R)-2-(4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183535
(3R)-2,2-difluoro-3-piperazin-1-yl-3-(4-trimethylsilyloxyphenyl)propan-1-ol;hydrochloride
CID 171179973
(3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181184
(3R)-2,2-difluoro-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171178427
(3R)-3-amino-2,2-difluoro-3-(4-phenylmethoxyphenyl)propan-1-ol
CID 171243439
1-[(1S)-1-(4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171281105
1-[(4-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763712

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol (CID 171177481) is (3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol is OCC(F)(F)[C@H](c1ccc(OCc2ccccc2)cc1)N1CCNCC1.
What is the InChIKey of (3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is WDXBMPVNNYYCRE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24F2N2O2/c21-20(22,15-25)19(24-12-10-23-11-13-24)17-6-8-18(9-7-17)26-14-16-4-2-1-3-5-16/h1-9,19,23,25H,10-15H2/t19-/m0/s1.
What are the key properties of (3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol?
(3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol has a molecular weight of 362.42 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171177481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).