N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine

C13H17F2N3O2 — CID 61211793

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine
SMILESCN1CCCC(NCc2cc([N+](=O)[O-])c(F)cc2F)C1
InChIInChI=1S/C13H17F2N3O2/c1-17-4-2-3-10(8-17)16-7-9-5-13(18(19)20)12(15)6-11(9)14/h5-6,10,16H,2-4,7-8H2,1H3
InChIKeyDLQKURXJVFHFSZ-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.06
Rot. Bonds4

About N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine

N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine (PubChem CID 61211793) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine
PubChem CID61211793
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine
SMILESCN1CCCC(NCc2cc([N+](=O)[O-])c(F)cc2F)C1
InChIInChI=1S/C13H17F2N3O2/c1-17-4-2-3-10(8-17)16-7-9-5-13(18(19)20)12(15)6-11(9)14/h5-6,10,16H,2-4,7-8H2,1H3
InChIKeyDLQKURXJVFHFSZ-UHFFFAOYSA-N
XLogP2.06
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine (CID 61211793) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine is CN1CCCC(NCc2cc([N+](=O)[O-])c(F)cc2F)C1.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine?
The InChIKey is DLQKURXJVFHFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-17-4-2-3-10(8-17)16-7-9-5-13(18(19)20)12(15)6-11(9)14/h5-6,10,16H,2-4,7-8H2,1H3.
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine has a molecular weight of 285.29 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine is sourced from PubChem (CID 61211793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).