2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol

Name: 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₅FN₂O₄ — CID 114156051

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol

SMILESCOCC(CO)NCc1cc(F)ccc1[N+](=O)[O-]

InChIInChI=1S/C11H15FN2O4/c1-18-7-10(6-15)13-5-8-4-9(12)2-3-11(8)14(16)17/h2-4,10,13,15H,5-7H2,1H3

InChIKeyJBEHWKIXZMKCFJ-UHFFFAOYSA-N

MW258.25 g/mol

LogP0.83

Rot. Bonds7

About 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol

2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol (PubChem CID 114156051) has the molecular formula C₁₁H₁₅FN₂O₄ and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol.

Molecular Properties

Compound Name	2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
PubChem CID	114156051
Molecular Formula	C₁₁H₁₅FN₂O₄
Molecular Weight	258.25 g/mol
Exact Mass	258.10
IUPAC Name	2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
SMILES	COCC(CO)NCc1cc(F)ccc1[N+](=O)[O-]
InChI	InChI=1S/C11H15FN2O4/c1-18-7-10(6-15)13-5-8-4-9(12)2-3-11(8)14(16)17/h2-4,10,13,15H,5-7H2,1H3
InChIKey	JBEHWKIXZMKCFJ-UHFFFAOYSA-N
XLogP	0.83
TPSA	84.63 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	258.25
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?

The IUPAC name of 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol (CID 114156051) is 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol.

What is the SMILES notation for 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?

The canonical SMILES for 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol is COCC(CO)NCc1cc(F)ccc1[N+](=O)[O-].

What is the InChIKey of 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?

The InChIKey is JBEHWKIXZMKCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4/c1-18-7-10(6-15)13-5-8-4-9(12)2-3-11(8)14(16)17/h2-4,10,13,15H,5-7H2,1H3.

What are the key properties of 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?

2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol has a molecular weight of 258.25 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol is sourced from PubChem (CID 114156051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 114156051 — identifiers, structure, computed properties (public domain)

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