2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol

C17H26F2N2O3 — CID 171177793

IUPAC2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol
SMILESCC(C)(C)Oc1ccc(O)c([C@H](N2CCNCC2)C(F)(F)CO)c1
InChIInChI=1S/C17H26F2N2O3/c1-16(2,3)24-12-4-5-14(23)13(10-12)15(17(18,19)11-22)21-8-6-20-7-9-21/h4-5,10,15,20,22-23H,6-9,11H2,1-3H3/t15-/m0/s1
InChIKeyRTOJQDGLUGRXKS-HNNXBMFYSA-N
MW344.40 g/mol
LogP2.14
Rot. Bonds5

About 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol

2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol (PubChem CID 171177793) has the molecular formula C17H26F2N2O3 and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol.

Molecular Properties

Compound Name2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol
PubChem CID171177793
Molecular FormulaC17H26F2N2O3
Molecular Weight344.40 g/mol
Exact Mass344.19
IUPAC Name2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol
SMILESCC(C)(C)Oc1ccc(O)c([C@H](N2CCNCC2)C(F)(F)CO)c1
InChIInChI=1S/C17H26F2N2O3/c1-16(2,3)24-12-4-5-14(23)13(10-12)15(17(18,19)11-22)21-8-6-20-7-9-21/h4-5,10,15,20,22-23H,6-9,11H2,1-3H3/t15-/m0/s1
InChIKeyRTOJQDGLUGRXKS-HNNXBMFYSA-N
XLogP2.14
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171167421
(3R)-2,2-difluoro-3-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180267
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288516
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175711
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride
CID 171189799
(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176771
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
CID 171182033
5-bromo-2-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171179443
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171175104
(3R)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181466
4-[(1R)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-3-fluorophenol
CID 171178509
(3S)-3-(2,5-dimethylphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178091

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol?
The IUPAC name of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol (CID 171177793) is 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol.
What is the SMILES notation for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol?
The canonical SMILES for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol is CC(C)(C)Oc1ccc(O)c([C@H](N2CCNCC2)C(F)(F)CO)c1.
What is the InChIKey of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol?
The InChIKey is RTOJQDGLUGRXKS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26F2N2O3/c1-16(2,3)24-12-4-5-14(23)13(10-12)15(17(18,19)11-22)21-8-6-20-7-9-21/h4-5,10,15,20,22-23H,6-9,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol?
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol has a molecular weight of 344.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-[(2-methylpropan-2-yl)oxy]phenol is sourced from PubChem (CID 171177793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).