2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine

C13H17FN2O2 — CID 107349447

IUPAC2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCC2CCC2)c1F
InChIInChI=1S/C13H17FN2O2/c14-13-11(5-2-6-12(13)16(17)18)9-15-8-7-10-3-1-4-10/h2,5-6,10,15H,1,3-4,7-9H2
InChIKeyFHFDQEDVJATIOD-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.01
Rot. Bonds6

About 2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine

2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine (PubChem CID 107349447) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
PubChem CID107349447
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1cccc(CNCCC2CCC2)c1F
InChIInChI=1S/C13H17FN2O2/c14-13-11(5-2-6-12(13)16(17)18)9-15-8-7-10-3-1-4-10/h2,5-6,10,15H,1,3-4,7-9H2
InChIKeyFHFDQEDVJATIOD-UHFFFAOYSA-N
XLogP3.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368
N-[(2-fluoro-3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429284
3-[[(2-fluoro-3-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 106129534
2-[1-[(2-fluoro-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 107350281
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63745632
N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 107348955
N-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetamide
CID 107348962
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
2-ethylsulfinyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349466
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 78998881

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine (CID 107349447) is 2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine is O=[N+]([O-])c1cccc(CNCCC2CCC2)c1F.
What is the InChIKey of 2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
The InChIKey is FHFDQEDVJATIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-13-11(5-2-6-12(13)16(17)18)9-15-8-7-10-3-1-4-10/h2,5-6,10,15H,1,3-4,7-9H2.
What are the key properties of 2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine has a molecular weight of 252.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 107349447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).