(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

C13H17Cl2F2N3O3 — CID 171190088

IUPAC(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Cl)cc1[C@H](N1CCNCC1)C(F)(F)CO
InChIInChI=1S/C13H16ClF2N3O3.ClH/c14-9-1-2-11(19(21)22)10(7-9)12(13(15,16)8-20)18-5-3-17-4-6-18;/h1-2,7,12,17,20H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyAJBBTUHJFBBVTC-YDALLXLXSA-N
MW372.20 g/mol
LogP2.24
Rot. Bonds5

About (3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171190088) has the molecular formula C13H17Cl2F2N3O3 and a molecular weight of 372.20 g/mol. Its IUPAC name is (3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171190088
Molecular FormulaC13H17Cl2F2N3O3
Molecular Weight372.20 g/mol
Exact Mass371.06
IUPAC Name(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Cl)cc1[C@H](N1CCNCC1)C(F)(F)CO
InChIInChI=1S/C13H16ClF2N3O3.ClH/c14-9-1-2-11(19(21)22)10(7-9)12(13(15,16)8-20)18-5-3-17-4-6-18;/h1-2,7,12,17,20H,3-6,8H2;1H/t12-;/m0./s1
InChIKeyAJBBTUHJFBBVTC-YDALLXLXSA-N
XLogP2.24
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171190087
(3S)-2,2-difluoro-3-(5-fluoro-2-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190084
(3R)-3-(2,5-dichlorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179059
(3R)-3-(5-chloro-2-fluorophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171178966
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171278418
1-[(1R)-1-(5-chloro-2-nitrophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171303726
2-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol;hydrochloride
CID 171189799
(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181830
1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290765
1-[(1S)-1-(5-chloro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171278413
1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171278399
1-[(1S)-1-(5-chloro-2-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305351

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171190088) is (3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc(Cl)cc1[C@H](N1CCNCC1)C(F)(F)CO.
What is the InChIKey of (3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is AJBBTUHJFBBVTC-YDALLXLXSA-N. The full InChI is InChI=1S/C13H16ClF2N3O3.ClH/c14-9-1-2-11(19(21)22)10(7-9)12(13(15,16)8-20)18-5-3-17-4-6-18;/h1-2,7,12,17,20H,3-6,8H2;1H/t12-;/m0./s1.
What are the key properties of (3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 372.20 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-chloro-2-nitrophenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171190088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).