2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride

C12H17ClFN3O2 — CID 53255927

IUPAC2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(F)c1NCC1CCNCC1
InChIInChI=1S/C12H16FN3O2.ClH/c13-10-2-1-3-11(16(17)18)12(10)15-8-9-4-6-14-7-5-9;/h1-3,9,14-15H,4-8H2;1H
InChIKeyBKYJCPRCDNGQDS-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.57
Rot. Bonds4

About 2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride

2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride (PubChem CID 53255927) has the molecular formula C12H17ClFN3O2 and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride.

Molecular Properties

Compound Name2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride
PubChem CID53255927
Molecular FormulaC12H17ClFN3O2
Molecular Weight289.74 g/mol
Exact Mass289.10
IUPAC Name2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(F)c1NCC1CCNCC1
InChIInChI=1S/C12H16FN3O2.ClH/c13-10-2-1-3-11(16(17)18)12(10)15-8-9-4-6-14-7-5-9;/h1-3,9,14-15H,4-8H2;1H
InChIKeyBKYJCPRCDNGQDS-UHFFFAOYSA-N
XLogP2.57
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.57
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

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline
CID 81310336
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
CID 66578178
3-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
CID 71008351
N-(dicyclopropylmethyl)-2-fluoro-6-nitroaniline
CID 81309811
N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
CID 81311125
2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 63659497
2-fluoro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960637
(2-fluoro-6-nitrophenyl)hydrazine
CID 81310893
3-fluoro-N-(piperidin-4-ylmethyl)pyridin-2-amine;dihydrochloride
CID 162422902
3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81411575
N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline
CID 58604544

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride?
The IUPAC name of 2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride (CID 53255927) is 2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride.
What is the SMILES notation for 2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride?
The canonical SMILES for 2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride is Cl.O=[N+]([O-])c1cccc(F)c1NCC1CCNCC1.
What is the InChIKey of 2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride?
The InChIKey is BKYJCPRCDNGQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2.ClH/c13-10-2-1-3-11(16(17)18)12(10)15-8-9-4-6-14-7-5-9;/h1-3,9,14-15H,4-8H2;1H.
What are the key properties of 2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride?
2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride has a molecular weight of 289.74 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride is sourced from PubChem (CID 53255927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).