2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline

C13H17FN2O3 — CID 124679738

IUPAC2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1F)C1CCOCC1
InChIInChI=1S/C13H17FN2O3/c1-9(10-4-6-19-7-5-10)15-13-3-2-11(16(17)18)8-12(13)14/h2-3,8-10,15H,4-7H2,1H3/t9-/m0/s1
InChIKeyBOCFIHQTUFOAPN-VIFPVBQESA-N
MW268.29 g/mol
LogP2.96
Rot. Bonds4

About 2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline

2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline (PubChem CID 124679738) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
PubChem CID124679738
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
SMILESC[C@H](Nc1ccc([N+](=O)[O-])cc1F)C1CCOCC1
InChIInChI=1S/C13H17FN2O3/c1-9(10-4-6-19-7-5-10)15-13-3-2-11(16(17)18)8-12(13)14/h2-3,8-10,15H,4-7H2,1H3/t9-/m0/s1
InChIKeyBOCFIHQTUFOAPN-VIFPVBQESA-N
XLogP2.96
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.96
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-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416
2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483376
2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679742
2-fluoro-N-[1-(oxan-4-yl)ethyl]aniline
CID 115921631
N-(1-cyclopentylethyl)-2-methyl-4-nitroaniline
CID 62632277
5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile
CID 103768392
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483482
5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 116737369
4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113350229
N-[(R)-cyclopropyl(phenyl)methyl]-2-fluoro-4-nitroaniline
CID 94156800
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
CID 133366227
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline?
The IUPAC name of 2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline (CID 124679738) is 2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline.
What is the SMILES notation for 2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline?
The canonical SMILES for 2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline is C[C@H](Nc1ccc([N+](=O)[O-])cc1F)C1CCOCC1.
What is the InChIKey of 2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline?
The InChIKey is BOCFIHQTUFOAPN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-9(10-4-6-19-7-5-10)15-13-3-2-11(16(17)18)8-12(13)14/h2-3,8-10,15H,4-7H2,1H3/t9-/m0/s1.
What are the key properties of 2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline?
2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline has a molecular weight of 268.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline is sourced from PubChem (CID 124679738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).