3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline

C13H18FN3O2 — CID 63629259

IUPAC3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1c(F)cccc1NCCC1CCCNC1
InChIInChI=1S/C13H18FN3O2/c14-11-4-1-5-12(13(11)17(18)19)16-8-6-10-3-2-7-15-9-10/h1,4-5,10,15-16H,2-3,6-9H2
InChIKeyQJWVPLKKTHYGAY-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.54
Rot. Bonds5

About 3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline

3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline (PubChem CID 63629259) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline.

Molecular Properties

Compound Name3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
PubChem CID63629259
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1c(F)cccc1NCCC1CCCNC1
InChIInChI=1S/C13H18FN3O2/c14-11-4-1-5-12(13(11)17(18)19)16-8-6-10-3-2-7-15-9-10/h1,4-5,10,15-16H,2-3,6-9H2
InChIKeyQJWVPLKKTHYGAY-UHFFFAOYSA-N
XLogP2.54
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
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

4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 66079566
2-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248421
5-bromo-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 65343623
3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020278
3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248226
3-fluoro-N-(2-piperidin-3-ylethyl)pyridin-2-amine
CID 63629585
2-methylsulfonyl-N-(2-piperidin-3-ylethyl)aniline
CID 55247260
2,6-difluoro-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119554934
1-(2-fluorophenyl)-3-(2-piperidin-3-ylethyl)urea
CID 60895338
2-(2-nitroanilino)-N-(2-piperidin-3-ylethyl)acetamide
CID 119557911
3-nitro-N-(2-piperidin-3-ylethyl)benzamide
CID 63628022
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
The IUPAC name of 3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline (CID 63629259) is 3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline.
What is the SMILES notation for 3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
The canonical SMILES for 3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline is O=[N+]([O-])c1c(F)cccc1NCCC1CCCNC1.
What is the InChIKey of 3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
The InChIKey is QJWVPLKKTHYGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c14-11-4-1-5-12(13(11)17(18)19)16-8-6-10-3-2-7-15-9-10/h1,4-5,10,15-16H,2-3,6-9H2.
What are the key properties of 3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline?
3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline has a molecular weight of 267.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline is sourced from PubChem (CID 63629259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).