4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride

C14H20ClF2N3O5 — CID 171190134

IUPAC4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride
SMILESCOc1cc([C@H](N2CCNCC2)C(F)(F)CO)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C14H19F2N3O5.ClH/c1-24-11-7-9(6-10(12(11)21)19(22)23)13(14(15,16)8-20)18-4-2-17-3-5-18;/h6-7,13,17,20-21H,2-5,8H2,1H3;1H/t13-;/m0./s1
InChIKeyQQCKFHWPWKRBIO-ZOWNYOTGSA-N
MW383.78 g/mol
LogP1.30
Rot. Bonds6

About 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride

4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride (PubChem CID 171190134) has the molecular formula C14H20ClF2N3O5 and a molecular weight of 383.78 g/mol. Its IUPAC name is 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride
PubChem CID171190134
Molecular FormulaC14H20ClF2N3O5
Molecular Weight383.78 g/mol
Exact Mass383.11
IUPAC Name4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride
SMILESCOc1cc([C@H](N2CCNCC2)C(F)(F)CO)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C14H19F2N3O5.ClH/c1-24-11-7-9(6-10(12(11)21)19(22)23)13(14(15,16)8-20)18-4-2-17-3-5-18;/h6-7,13,17,20-21H,2-5,8H2,1H3;1H/t13-;/m0./s1
InChIKeyQQCKFHWPWKRBIO-ZOWNYOTGSA-N
XLogP1.30
TPSA108.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol
CID 171279436
2-methoxy-6-nitro-4-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303811
2-methoxy-6-nitro-4-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171279403
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171292025
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-methoxy-6-nitrophenol
CID 171292032
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
CID 171249105
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171307979
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288626
(3S)-3-(3,5-dimethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171175314
2,6-dimethoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171175188
(3S)-3-(4-ethoxy-3-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171177632

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride?
The IUPAC name of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride (CID 171190134) is 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride?
The canonical SMILES for 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride is COc1cc([C@H](N2CCNCC2)C(F)(F)CO)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride?
The InChIKey is QQCKFHWPWKRBIO-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H19F2N3O5.ClH/c1-24-11-7-9(6-10(12(11)21)19(22)23)13(14(15,16)8-20)18-4-2-17-3-5-18;/h6-7,13,17,20-21H,2-5,8H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride?
4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride has a molecular weight of 383.78 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxy-6-nitrophenol;hydrochloride is sourced from PubChem (CID 171190134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).