2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline

C11H7F3N2O3 — CID 62811041

IUPAC2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cc(F)cc(F)c2F)o1
InChIInChI=1S/C11H7F3N2O3/c12-6-3-8(13)11(14)9(4-6)15-5-7-1-2-10(19-7)16(17)18/h1-4,15H,5H2
InChIKeyLZSXPNYQIJOZHU-UHFFFAOYSA-N
MW272.18 g/mol
LogP3.22
Rot. Bonds4

About 2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline

2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline (PubChem CID 62811041) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
PubChem CID62811041
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cc(F)cc(F)c2F)o1
InChIInChI=1S/C11H7F3N2O3/c12-6-3-8(13)11(14)9(4-6)15-5-7-1-2-10(19-7)16(17)18/h1-4,15H,5H2
InChIKeyLZSXPNYQIJOZHU-UHFFFAOYSA-N
XLogP3.22
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

2,4-difluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43763852
N-[4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]phenyl]acetamide
CID 43778935
2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 81271060
2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43778289
methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43781200
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
CID 114381283
2,3,5-trifluoro-N-(furan-2-ylmethyl)aniline
CID 62811049
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
N-[(5-nitrofuran-2-yl)methyl]-1H-indazol-7-amine
CID 43788098
2-methoxy-5-methyl-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43761092

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline?
The IUPAC name of 2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline (CID 62811041) is 2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline.
What is the SMILES notation for 2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline?
The canonical SMILES for 2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2cc(F)cc(F)c2F)o1.
What is the InChIKey of 2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline?
The InChIKey is LZSXPNYQIJOZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-6-3-8(13)11(14)9(4-6)15-5-7-1-2-10(19-7)16(17)18/h1-4,15H,5H2.
What are the key properties of 2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline?
2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline has a molecular weight of 272.18 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-[(5-nitrofuran-2-yl)methyl]aniline is sourced from PubChem (CID 62811041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).