N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine

C11H11FN2O2 — CID 114416580

IUPACN-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O2/c1-3-8(2)13-7-9-6-10(12)4-5-11(9)14(15)16/h1,4-6,8,13H,7H2,2H3
InChIKeyLZOZLJZODIGXBY-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.85
Rot. Bonds4

About N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine

N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine (PubChem CID 114416580) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
PubChem CID114416580
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC NameN-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O2/c1-3-8(2)13-7-9-6-10(12)4-5-11(9)14(15)16/h1,4-6,8,13H,7H2,2H3
InChIKeyLZOZLJZODIGXBY-UHFFFAOYSA-N
XLogP1.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-fluoro-2-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229685
(1S)-1-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
(1S)-1-(2-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81378356
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine
CID 63012971
(1R)-N-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81408094
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 114156051
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine?
The IUPAC name of N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine (CID 114416580) is N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine is C#CC(C)NCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine?
The InChIKey is LZOZLJZODIGXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-3-8(2)13-7-9-6-10(12)4-5-11(9)14(15)16/h1,4-6,8,13H,7H2,2H3.
What are the key properties of N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine?
N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine has a molecular weight of 222.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 114416580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).