4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline

C11H13FN2O3 — CID 113220624

IUPAC4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCC2CCCO2)ccc1F
InChIInChI=1S/C11H13FN2O3/c12-10-4-3-8(6-11(10)14(15)16)13-7-9-2-1-5-17-9/h3-4,6,9,13H,1-2,5,7H2
InChIKeyQMZAOWUQKBFRBY-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.32
Rot. Bonds4

About 4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline

4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 113220624) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID113220624
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCC2CCCO2)ccc1F
InChIInChI=1S/C11H13FN2O3/c12-10-4-3-8(6-11(10)14(15)16)13-7-9-2-1-5-17-9/h3-4,6,9,13H,1-2,5,7H2
InChIKeyQMZAOWUQKBFRBY-UHFFFAOYSA-N
XLogP2.32
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline
CID 62533651
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline
CID 83006126
4-fluoro-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 61229201
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
5-nitro-3-N-(oxolan-2-ylmethyl)-1-N-propylbenzene-1,3-diamine
CID 80772498
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyridin-2-amine
CID 28557215
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844
4-methyl-5-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 79173840

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline (CID 113220624) is 4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline is O=[N+]([O-])c1cc(NCC2CCCO2)ccc1F.
What is the InChIKey of 4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is QMZAOWUQKBFRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c12-10-4-3-8(6-11(10)14(15)16)13-7-9-2-1-5-17-9/h3-4,6,9,13H,1-2,5,7H2.
What are the key properties of 4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline?
4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 240.23 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 113220624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).