2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline

C13H16FN3O3 — CID 107260545

IUPAC2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
SMILESCOc1cc(NCC2=CCNCC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3/c1-20-13-7-11(10(14)6-12(13)17(18)19)16-8-9-2-4-15-5-3-9/h2,6-7,15-16H,3-5,8H2,1H3
InChIKeyRDKPGBMSMKUGEW-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.07
Rot. Bonds5

About 2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline

2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline (PubChem CID 107260545) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
PubChem CID107260545
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
SMILESCOc1cc(NCC2=CCNCC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3/c1-20-13-7-11(10(14)6-12(13)17(18)19)16-8-9-2-4-15-5-3-9/h2,6-7,15-16H,3-5,8H2,1H3
InChIKeyRDKPGBMSMKUGEW-UHFFFAOYSA-N
XLogP2.07
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-5-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 103883301
2-fluoro-5-methoxy-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 103883309
2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 103883268
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 103883278
2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721848
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
2-fluoro-5-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103883383
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 106374048
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 114694589

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline (CID 107260545) is 2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline is COc1cc(NCC2=CCNCC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
The InChIKey is RDKPGBMSMKUGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-20-13-7-11(10(14)6-12(13)17(18)19)16-8-9-2-4-15-5-3-9/h2,6-7,15-16H,3-5,8H2,1H3.
What are the key properties of 2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline?
2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline has a molecular weight of 281.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline is sourced from PubChem (CID 107260545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).