3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine

C12H17FN2O3 — CID 29015946

IUPAC3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O3/c1-9(2)14-6-3-7-18-12-8-10(13)4-5-11(12)15(16)17/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeyOKTGNPDHERLFTM-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.50
Rot. Bonds7

About 3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine

3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine (PubChem CID 29015946) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
PubChem CID29015946
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCOc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O3/c1-9(2)14-6-3-7-18-12-8-10(13)4-5-11(12)15(16)17/h4-5,8-9,14H,3,6-7H2,1-2H3
InChIKeyOKTGNPDHERLFTM-UHFFFAOYSA-N
XLogP2.50
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.50
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

4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82988528
3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 63676680
N-methyl-4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82989535
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
2-(4-bromobutoxy)-4-fluoro-1-nitrobenzene
CID 43165171
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175
4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63028650
4-fluoro-2-[2-(2-methylphenoxy)ethoxy]-1-nitrobenzene
CID 112787536
N-[2-(2-methyl-3-nitrophenoxy)ethyl]propan-2-amine
CID 43437967
4-(5-fluoro-2-nitrophenoxy)butanehydrazide
CID 55212419
2-(2-ethylbutoxy)-4-fluoro-1-nitrobenzene
CID 82934906

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine (CID 29015946) is 3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine is CC(C)NCCCOc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine?
The InChIKey is OKTGNPDHERLFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-9(2)14-6-3-7-18-12-8-10(13)4-5-11(12)15(16)17/h4-5,8-9,14H,3,6-7H2,1-2H3.
What are the key properties of 3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine?
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine has a molecular weight of 256.28 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 29015946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).