5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline

C12H15FN2O3 — CID 113483482

IUPAC5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
SMILESCC(Nc1cc(F)ccc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H15FN2O3/c1-8(9-4-5-18-7-9)14-11-6-10(13)2-3-12(11)15(16)17/h2-3,6,8-9,14H,4-5,7H2,1H3
InChIKeyKRIPBPHNCQEMIM-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.57
Rot. Bonds4

About 5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline

5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline (PubChem CID 113483482) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
PubChem CID113483482
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
SMILESCC(Nc1cc(F)ccc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H15FN2O3/c1-8(9-4-5-18-7-9)14-11-6-10(13)2-3-12(11)15(16)17/h2-3,6,8-9,14H,4-5,7H2,1H3
InChIKeyKRIPBPHNCQEMIM-UHFFFAOYSA-N
XLogP2.57
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.57
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

5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 116737369
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115648956
3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115886075
5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106749682
2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483376
4-fluoro-2-methoxy-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115916579
2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679742
3-nitro-6-[1-(oxolan-3-yl)ethylamino]pyridine-2-carbonitrile
CID 103472104
4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113350229
2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679738
2-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416
5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile
CID 103768392

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The IUPAC name of 5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline (CID 113483482) is 5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline.
What is the SMILES notation for 5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The canonical SMILES for 5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline is CC(Nc1cc(F)ccc1[N+](=O)[O-])C1CCOC1.
What is the InChIKey of 5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The InChIKey is KRIPBPHNCQEMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-8(9-4-5-18-7-9)14-11-6-10(13)2-3-12(11)15(16)17/h2-3,6,8-9,14H,4-5,7H2,1H3.
What are the key properties of 5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline has a molecular weight of 254.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline is sourced from PubChem (CID 113483482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).