N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline

C14H20FN3O2 — CID 106643566

IUPACN-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESCCN(CC1CCCNC1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H20FN3O2/c1-2-17(10-11-4-3-7-16-9-11)14-6-5-12(18(19)20)8-13(14)15/h5-6,8,11,16H,2-4,7,9-10H2,1H3
InChIKeyXOQOFVHQNKHKMK-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.56
Rot. Bonds5

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

N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline (PubChem CID 106643566) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound NameN-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
PubChem CID106643566
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC NameN-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESCCN(CC1CCCNC1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H20FN3O2/c1-2-17(10-11-4-3-7-16-9-11)14-6-5-12(18(19)20)8-13(14)15/h5-6,8,11,16H,2-4,7,9-10H2,1H3
InChIKeyXOQOFVHQNKHKMK-UHFFFAOYSA-N
XLogP2.56
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzenesulfonamide
CID 106643519
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642895
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643018
N-ethyl-3-iodo-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643390
2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
CID 107537813
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599
2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554125
N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 133279235
3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642828
2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol
CID 117388704
N-ethyl-5-fluoro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 106643283

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline (CID 106643566) is N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline is CCN(CC1CCCNC1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is XOQOFVHQNKHKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-2-17(10-11-4-3-7-16-9-11)14-6-5-12(18(19)20)8-13(14)15/h5-6,8,11,16H,2-4,7,9-10H2,1H3.
What are the key properties of N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline?
N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 281.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 106643566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).