N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine

C12H16FN3O2 — CID 112646860

IUPACN-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine
SMILESO=[N+]([O-])c1cc(F)cc(CNN2CCCCC2)c1
InChIInChI=1S/C12H16FN3O2/c13-11-6-10(7-12(8-11)16(17)18)9-14-15-4-2-1-3-5-15/h6-8,14H,1-5,9H2
InChIKeyHVAVQFHUQUEPPS-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.22
Rot. Bonds4

About N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine

N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine (PubChem CID 112646860) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine.

Molecular Properties

Compound NameN-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine
PubChem CID112646860
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine
SMILESO=[N+]([O-])c1cc(F)cc(CNN2CCCCC2)c1
InChIInChI=1S/C12H16FN3O2/c13-11-6-10(7-12(8-11)16(17)18)9-14-15-4-2-1-3-5-15/h6-8,14H,1-5,9H2
InChIKeyHVAVQFHUQUEPPS-UHFFFAOYSA-N
XLogP2.22
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.22
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

2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
N-[(3-fluoro-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 115980294
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 173306739
N-[(2-methoxy-5-nitrophenyl)methyl]piperidin-1-amine
CID 83013548
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-amine
CID 115980416
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylcyclopentan-1-amine
CID 112646753
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
2-[[(3-fluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 115980488

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine?
The IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine (CID 112646860) is N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine.
What is the SMILES notation for N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine?
The canonical SMILES for N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine is O=[N+]([O-])c1cc(F)cc(CNN2CCCCC2)c1.
What is the InChIKey of N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine?
The InChIKey is HVAVQFHUQUEPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c13-11-6-10(7-12(8-11)16(17)18)9-14-15-4-2-1-3-5-15/h6-8,14H,1-5,9H2.
What are the key properties of N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine?
N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine has a molecular weight of 253.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-nitrophenyl)methyl]piperidin-1-amine is sourced from PubChem (CID 112646860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).