3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline

C12H15FN2O3 — CID 61020278

IUPAC3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(F)cccc1NCC1CCCOC1
InChIInChI=1S/C12H15FN2O3/c13-10-4-1-5-11(12(10)15(16)17)14-7-9-3-2-6-18-8-9/h1,4-5,9,14H,2-3,6-8H2
InChIKeyUAYXQZMPDLCROF-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.57
Rot. Bonds4

About 3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline

3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline (PubChem CID 61020278) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline
PubChem CID61020278
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(F)cccc1NCC1CCCOC1
InChIInChI=1S/C12H15FN2O3/c13-10-4-1-5-11(12(10)15(16)17)14-7-9-3-2-6-18-8-9/h1,4-5,9,14H,2-3,6-8H2
InChIKeyUAYXQZMPDLCROF-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

2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
2-fluoro-6-(oxan-3-ylmethylamino)benzonitrile
CID 61037918
3-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 66005060
5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 66100039
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 47292873
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 63629259
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
(4S)-1-cyclopropyl-4-[(3-fluoro-2-nitroanilino)methyl]pyrrolidin-2-one
CID 124884451

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline (CID 61020278) is 3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline is O=[N+]([O-])c1c(F)cccc1NCC1CCCOC1.
What is the InChIKey of 3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline?
The InChIKey is UAYXQZMPDLCROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-10-4-1-5-11(12(10)15(16)17)14-7-9-3-2-6-18-8-9/h1,4-5,9,14H,2-3,6-8H2.
What are the key properties of 3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline?
3-fluoro-2-nitro-N-(oxan-3-ylmethyl)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 3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 61020278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).