3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline

C13H9F3N2O2 — CID 62811341

IUPAC3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H9F3N2O2/c14-10-5-9(6-11(15)13(10)16)17-7-8-3-1-2-4-12(8)18(19)20/h1-6,17H,7H2
InChIKeyQEQNHIBHQKIOHO-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.62
Rot. Bonds4

About 3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline

3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 62811341) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
PubChem CID62811341
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccccc1CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H9F3N2O2/c14-10-5-9(6-11(15)13(10)16)17-7-8-3-1-2-4-12(8)18(19)20/h1-6,17H,7H2
InChIKeyQEQNHIBHQKIOHO-UHFFFAOYSA-N
XLogP3.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[(2-nitrophenyl)methylamino]benzoic acid
CID 43727807
2,5-difluoro-N-[(2-nitrophenyl)methyl]aniline
CID 28574528
N-[(2-ethylphenyl)methyl]-3,4,5-trifluoroaniline
CID 55118736
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860
2-bromo-6-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 103741870
N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline
CID 62811058
3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline (CID 62811341) is 3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccccc1CNc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is QEQNHIBHQKIOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-10-5-9(6-11(15)13(10)16)17-7-8-3-1-2-4-12(8)18(19)20/h1-6,17H,7H2.
What are the key properties of 3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline?
3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 282.22 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 62811341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).