N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine

C15H14F2N2O2 — CID 63793388

IUPACN-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCC(NCc1cc(F)ccc1F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14F2N2O2/c1-10(11-2-5-14(6-3-11)19(20)21)18-9-12-8-13(16)4-7-15(12)17/h2-8,10,18H,9H2,1H3
InChIKeyRFKIICJROFBICU-UHFFFAOYSA-N
MW292.29 g/mol
LogP3.72
Rot. Bonds5

About N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine

N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine (PubChem CID 63793388) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
PubChem CID63793388
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC NameN-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
SMILESCC(NCc1cc(F)ccc1F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14F2N2O2/c1-10(11-2-5-14(6-3-11)19(20)21)18-9-12-8-13(16)4-7-15(12)17/h2-8,10,18H,9H2,1H3
InChIKeyRFKIICJROFBICU-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1S)-1-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
1-(3,4-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43680952
(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347762
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347875
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
N-[(2,5-difluorophenyl)methyl]-1-(4-propylphenyl)ethanamine
CID 62048772
N-[4-[(1R)-1-[(2,5-difluorophenyl)methylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 94193646
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
N-[2-(2-fluorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297293
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 102615832
(1R)-1-(4-fluorophenyl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 81347642

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine (CID 63793388) is N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine is CC(NCc1cc(F)ccc1F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine?
The InChIKey is RFKIICJROFBICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-10(11-2-5-14(6-3-11)19(20)21)18-9-12-8-13(16)4-7-15(12)17/h2-8,10,18H,9H2,1H3.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine?
N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine has a molecular weight of 292.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 63793388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).