(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

C14H14FN3O2 — CID 103954488

IUPAC(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESC[C@H](NCc1cc(F)cc([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C14H14FN3O2/c1-10(14-4-2-3-5-16-14)17-9-11-6-12(15)8-13(7-11)18(19)20/h2-8,10,17H,9H2,1H3/t10-/m0/s1
InChIKeyOWQNJUCDZRJFQF-JTQLQIEISA-N
MW275.28 g/mol
LogP2.98
Rot. Bonds5

About (1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine

(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (PubChem CID 103954488) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is (1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
PubChem CID103954488
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
SMILESC[C@H](NCc1cc(F)cc([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C14H14FN3O2/c1-10(14-4-2-3-5-16-14)17-9-11-6-12(15)8-13(7-11)18(19)20/h2-8,10,17H,9H2,1H3/t10-/m0/s1
InChIKeyOWQNJUCDZRJFQF-JTQLQIEISA-N
XLogP2.98
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.98
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

(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
(1S)-N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81392926
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
3-fluoro-5-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 60875745
(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 103954477
(1R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-pyridin-2-ylethanamine
CID 115350727
1-pyridin-2-yl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 63051180
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 60810570
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43462310
N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 112646749

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The IUPAC name of (1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine (CID 103954488) is (1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The canonical SMILES for (1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is C[C@H](NCc1cc(F)cc([N+](=O)[O-])c1)c1ccccn1.
What is the InChIKey of (1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
The InChIKey is OWQNJUCDZRJFQF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-10(14-4-2-3-5-16-14)17-9-11-6-12(15)8-13(7-11)18(19)20/h2-8,10,17H,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine?
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine has a molecular weight of 275.28 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine is sourced from PubChem (CID 103954488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).