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

C14H20FN3O2 — CID 115980961

IUPAC1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(Cc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H20FN3O2/c1-16-8-11-3-2-4-17(9-11)10-12-5-13(15)7-14(6-12)18(19)20/h5-7,11,16H,2-4,8-10H2,1H3
InChIKeyLBHBUDCLMXJNSC-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.17
Rot. Bonds5

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

1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine (PubChem CID 115980961) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
PubChem CID115980961
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(Cc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H20FN3O2/c1-16-8-11-3-2-4-17(9-11)10-12-5-13(15)7-14(6-12)18(19)20/h5-7,11,16H,2-4,8-10H2,1H3
InChIKeyLBHBUDCLMXJNSC-UHFFFAOYSA-N
XLogP2.17
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.17
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

[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol
CID 112649123
(3-fluoro-5-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 81464037
3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid
CID 115980913
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
1-[1-(3-fluoro-5-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 113285358
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
1-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 113499435
1-[1-[(4-iodophenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 65479043
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
methyl 5-[[3-(methylaminomethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 61204990
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine (CID 115980961) is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine is CNCC1CCCN(Cc2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine?
The InChIKey is LBHBUDCLMXJNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-16-8-11-3-2-4-17(9-11)10-12-5-13(15)7-14(6-12)18(19)20/h5-7,11,16H,2-4,8-10H2,1H3.
What are the key properties of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine?
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine has a molecular weight of 281.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 115980961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).