4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine

C11H13FN2O2 — CID 170496160

IUPAC4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O2/c1-13-8-3-2-5-9-6-4-7-10(12)11(9)14(15)16/h2,4-7,13H,3,8H2,1H3
InChIKeyOBPVCPUFEXXVDX-UHFFFAOYSA-N
MW224.24 g/mol
LogP2.36
Rot. Bonds5

About 4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine

4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine (PubChem CID 170496160) has the molecular formula C11H13FN2O2 and a molecular weight of 224.24 g/mol. Its IUPAC name is 4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine
PubChem CID170496160
Molecular FormulaC11H13FN2O2
Molecular Weight224.24 g/mol
Exact Mass224.10
IUPAC Name4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O2/c1-13-8-3-2-5-9-6-4-7-10(12)11(9)14(15)16/h2,4-7,13H,3,8H2,1H3
InChIKeyOBPVCPUFEXXVDX-UHFFFAOYSA-N
XLogP2.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.36
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-(2-fluoro-3-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496164
4-(3-fluoro-2-nitrophenyl)but-3-ene-1-thiol
CID 170478743
4-(3-fluoro-2-nitrophenyl)but-3-enamide
CID 170798325
2-fluoro-3-[4-(methylamino)but-1-enyl]phenol
CID 170495366
1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene
CID 170499578
(E)-4-(2,3-difluoro-4-methylphenyl)-N-methylbut-3-en-1-amine
CID 107514676
(E)-4-(2-fluoro-3-methoxyphenyl)-N-methylbut-3-en-1-amine
CID 82811076
3-[4-(methylamino)but-1-enyl]-4-nitroaniline
CID 170496098
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
CID 170496713
4-(2-fluoro-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495257
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280
4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496645

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine (CID 170496160) is 4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine is CNCCC=Cc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine?
The InChIKey is OBPVCPUFEXXVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-13-8-3-2-5-9-6-4-7-10(12)11(9)14(15)16/h2,4-7,13H,3,8H2,1H3.
What are the key properties of 4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine?
4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine has a molecular weight of 224.24 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170496160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).