5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline

C13H17FIN3O2 — CID 79719375

IUPAC5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCN(CC1CCNCC1)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FIN3O2/c1-17(8-9-2-4-16-5-3-9)12-6-10(14)11(15)7-13(12)18(19)20/h6-7,9,16H,2-5,8H2,1H3
InChIKeyVEPRUVKUMAWMKW-UHFFFAOYSA-N
MW393.20 g/mol
LogP2.77
Rot. Bonds4

About 5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline

5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline (PubChem CID 79719375) has the molecular formula C13H17FIN3O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is 5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
PubChem CID79719375
Molecular FormulaC13H17FIN3O2
Molecular Weight393.20 g/mol
Exact Mass393.03
IUPAC Name5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
SMILESCN(CC1CCNCC1)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FIN3O2/c1-17(8-9-2-4-16-5-3-9)12-6-10(14)11(15)7-13(12)18(19)20/h6-7,9,16H,2-5,8H2,1H3
InChIKeyVEPRUVKUMAWMKW-UHFFFAOYSA-N
XLogP2.77
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719439
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 66101057
1-cyclopropyl-N-(5-fluoro-4-iodo-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653213
methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
CID 66101088
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699742
N-ethyl-4-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719675
2,5-difluoro-N-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209874
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
N-methyl-3-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine;hydrochloride
CID 71642416

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The IUPAC name of 5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline (CID 79719375) is 5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for 5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for 5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline is CN(CC1CCNCC1)c1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
The InChIKey is VEPRUVKUMAWMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FIN3O2/c1-17(8-9-2-4-16-5-3-9)12-6-10(14)11(15)7-13(12)18(19)20/h6-7,9,16H,2-5,8H2,1H3.
What are the key properties of 5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline?
5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline has a molecular weight of 393.20 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 79719375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).