1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride

C12H17ClFN3O2 — CID 119910203

IUPAC1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(Cc2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H16FN3O2.ClH/c13-12-6-11(16(17)18)4-3-9(12)7-15-5-1-2-10(14)8-15;/h3-4,6,10H,1-2,5,7-8,14H2;1H
InChIKeySUJLTHQAYILCJF-UHFFFAOYSA-N
MW289.74 g/mol
LogP2.08
Rot. Bonds3

About 1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride

1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride (PubChem CID 119910203) has the molecular formula C12H17ClFN3O2 and a molecular weight of 289.74 g/mol. Its IUPAC name is 1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
PubChem CID119910203
Molecular FormulaC12H17ClFN3O2
Molecular Weight289.74 g/mol
Exact Mass289.10
IUPAC Name1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(Cc2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H16FN3O2.ClH/c13-12-6-11(16(17)18)4-3-9(12)7-15-5-1-2-10(14)8-15;/h3-4,6,10H,1-2,5,7-8,14H2;1H
InChIKeySUJLTHQAYILCJF-UHFFFAOYSA-N
XLogP2.08
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
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

(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 119933867
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910008
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-fluorobenzamide
CID 102985021
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660891
(3aR,6aS)-5-[(2-fluoro-4-nitrophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120660892
1-[(2-methoxy-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 90893966
1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride
CID 119909999
(3R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-amine
CID 24904864
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
The IUPAC name of 1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride (CID 119910203) is 1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride is Cl.NC1CCCN(Cc2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
The InChIKey is SUJLTHQAYILCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2.ClH/c13-12-6-11(16(17)18)4-3-9(12)7-15-5-1-2-10(14)8-15;/h3-4,6,10H,1-2,5,7-8,14H2;1H.
What are the key properties of 1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride has a molecular weight of 289.74 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 119910203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).