3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol

C13H17F2N3O3 — CID 133328156

IUPAC3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(N2CCN(CCCO)CC2)c(F)c1
InChIInChI=1S/C13H17F2N3O3/c14-11-8-10(18(20)21)9-12(15)13(11)17-5-3-16(4-6-17)2-1-7-19/h8-9,19H,1-7H2
InChIKeyJSHCNTQQMKFYBH-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.38
Rot. Bonds5

About 3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol

3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol (PubChem CID 133328156) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
PubChem CID133328156
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(N2CCN(CCCO)CC2)c(F)c1
InChIInChI=1S/C13H17F2N3O3/c14-11-8-10(18(20)21)9-12(15)13(11)17-5-3-16(4-6-17)2-1-7-19/h8-9,19H,1-7H2
InChIKeyJSHCNTQQMKFYBH-UHFFFAOYSA-N
XLogP1.38
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 60500907
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000
1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
CID 58296081
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)piperazine-1-carboxylate
CID 21462602
(1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol
CID 59996355
1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane
CID 91137812
1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 159007183
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid
CID 174174377
4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458589
1-[4-(3-fluoro-5-nitro-2-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 540566
(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
CID 124560155

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol (CID 133328156) is 3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol is O=[N+]([O-])c1cc(F)c(N2CCN(CCCO)CC2)c(F)c1.
What is the InChIKey of 3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol?
The InChIKey is JSHCNTQQMKFYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c14-11-8-10(18(20)21)9-12(15)13(11)17-5-3-16(4-6-17)2-1-7-19/h8-9,19H,1-7H2.
What are the key properties of 3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol?
3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol has a molecular weight of 301.29 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 133328156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).