3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol

C9H9F2NO4 — CID 63597608

IUPAC3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(OCCCO)cc1F
InChIInChI=1S/C9H9F2NO4/c10-6-5-9(16-3-1-2-13)7(11)4-8(6)12(14)15/h4-5,13H,1-3H2
InChIKeyWQOUUOUOGMPUTB-UHFFFAOYSA-N
MW233.17 g/mol
LogP1.63
Rot. Bonds5

About 3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol

3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol (PubChem CID 63597608) has the molecular formula C9H9F2NO4 and a molecular weight of 233.17 g/mol. Its IUPAC name is 3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol.

Molecular Properties

Compound Name3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
PubChem CID63597608
Molecular FormulaC9H9F2NO4
Molecular Weight233.17 g/mol
Exact Mass233.05
IUPAC Name3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol
SMILESO=[N+]([O-])c1cc(F)c(OCCCO)cc1F
InChIInChI=1S/C9H9F2NO4/c10-6-5-9(16-3-1-2-13)7(11)4-8(6)12(14)15/h4-5,13H,1-3H2
InChIKeyWQOUUOUOGMPUTB-UHFFFAOYSA-N
XLogP1.63
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(3-chloropropoxy)-2,5-difluoro-4-nitrobenzene
CID 63599005
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
3-(2,5-difluoro-4-nitrophenoxy)propanal
CID 63597616
3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
CID 19604125
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
3-(2,5-difluoro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77002379
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
5-(2,5-difluoro-4-nitrophenoxy)-2,2-dimethylpentanimidamide
CID 65258662
1,5-difluoro-2-(fluoromethoxy)-4-nitrobenzene
CID 118852839
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63599736
4-(2,5-difluoro-4-nitrophenoxy)-2-ethoxybutanoic acid
CID 63599027

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol?
The IUPAC name of 3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol (CID 63597608) is 3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol.
What is the SMILES notation for 3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol?
The canonical SMILES for 3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol is O=[N+]([O-])c1cc(F)c(OCCCO)cc1F.
What is the InChIKey of 3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol?
The InChIKey is WQOUUOUOGMPUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO4/c10-6-5-9(16-3-1-2-13)7(11)4-8(6)12(14)15/h4-5,13H,1-3H2.
What are the key properties of 3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol?
3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol has a molecular weight of 233.17 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoro-4-nitrophenoxy)propan-1-ol is sourced from PubChem (CID 63597608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).