1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol

C13H19FN2O4 — CID 66335787

IUPAC1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O4/c1-3-6-15-8-13(2,17)9-20-12-7-10(14)4-5-11(12)16(18)19/h4-5,7,15,17H,3,6,8-9H2,1-2H3
InChIKeyFZAMDIQSIRALOY-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.86
Rot. Bonds8

About 1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol

1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol (PubChem CID 66335787) has the molecular formula C13H19FN2O4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol
PubChem CID66335787
Molecular FormulaC13H19FN2O4
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(C)(O)COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O4/c1-3-6-15-8-13(2,17)9-20-12-7-10(14)4-5-11(12)16(18)19/h4-5,7,15,17H,3,6,8-9H2,1-2H3
InChIKeyFZAMDIQSIRALOY-UHFFFAOYSA-N
XLogP1.86
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
1-(4-ethyl-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335213
1-(2-chloro-4-fluorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335048
1-(2-tert-butyl-4-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66336391
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
N-(4-tert-butylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7438477
3-(2-hydroxy-2-methylpropoxy)-4-nitrobenzaldehyde
CID 62116416
5-fluoro-2-nitro-N-propylaniline
CID 50987928
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906
6-(5-fluoro-2-nitrophenoxy)-N-propylpyrazin-2-amine
CID 80875626
4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63028650

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol (CID 66335787) is 1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol is CCCNCC(C)(O)COc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
The InChIKey is FZAMDIQSIRALOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4/c1-3-6-15-8-13(2,17)9-20-12-7-10(14)4-5-11(12)16(18)19/h4-5,7,15,17H,3,6,8-9H2,1-2H3.
What are the key properties of 1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol?
1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol has a molecular weight of 286.30 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-nitrophenoxy)-2-methyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 66335787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).