1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol

C19H21F2N3O4 — CID 3865477

IUPAC1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C19H21F2N3O4/c20-14-1-6-19(18(21)11-14)23-9-7-22(8-10-23)12-16(25)13-28-17-4-2-15(3-5-17)24(26)27/h1-6,11,16,25H,7-10,12-13H2
InChIKeyTZQSFPNWDUUDLP-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.43
Rot. Bonds7

About 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol

1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol (PubChem CID 3865477) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
PubChem CID3865477
Molecular FormulaC19H21F2N3O4
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Name1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C19H21F2N3O4/c20-14-1-6-19(18(21)11-14)23-9-7-22(8-10-23)12-16(25)13-28-17-4-2-15(3-5-17)24(26)27/h1-6,11,16,25H,7-10,12-13H2
InChIKeyTZQSFPNWDUUDLP-UHFFFAOYSA-N
XLogP2.43
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 2920022
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol;dihydrochloride
CID 2920021
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027
1-[4-(2,3-dimethoxyphenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 139928879
5-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-1,3-dihydroindol-2-one
CID 67248901
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride
CID 2920048
1-(4-nitrophenoxy)-3-[4-(3-phenylpropyl)piperazin-1-yl]propan-2-ol
CID 3856079
methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate
CID 42926052
1-(4-ethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770619
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol (CID 3865477) is 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1ccc(OCC(O)CN2CCN(c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
The InChIKey is TZQSFPNWDUUDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c20-14-1-6-19(18(21)11-14)23-9-7-22(8-10-23)12-16(25)13-28-17-4-2-15(3-5-17)24(26)27/h1-6,11,16,25H,7-10,12-13H2.
What are the key properties of 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol?
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol has a molecular weight of 393.39 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 3865477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).