1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine

C12H15FN2O2 — CID 169028925

IUPAC1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine
SMILES[C-]#[N+]c1c(OC)cc(CC(C)N)c(OC)c1F
InChIInChI=1S/C12H15FN2O2/c1-7(14)5-8-6-9(16-3)11(15-2)10(13)12(8)17-4/h6-7H,5,14H2,1,3-4H3
InChIKeySLGAKNDPIXOXLS-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.28
Rot. Bonds4

About 1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine

1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine (PubChem CID 169028925) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine
PubChem CID169028925
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine
SMILES[C-]#[N+]c1c(OC)cc(CC(C)N)c(OC)c1F
InChIInChI=1S/C12H15FN2O2/c1-7(14)5-8-6-9(16-3)11(15-2)10(13)12(8)17-4/h6-7H,5,14H2,1,3-4H3
InChIKeySLGAKNDPIXOXLS-UHFFFAOYSA-N
XLogP2.28
TPSA48.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine?
The IUPAC name of 1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine (CID 169028925) is 1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine is [C-]#[N+]c1c(OC)cc(CC(C)N)c(OC)c1F.
What is the InChIKey of 1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine?
The InChIKey is SLGAKNDPIXOXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-7(14)5-8-6-9(16-3)11(15-2)10(13)12(8)17-4/h6-7H,5,14H2,1,3-4H3.
What are the key properties of 1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine?
1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine has a molecular weight of 238.26 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-isocyano-2,5-dimethoxyphenyl)propan-2-amine is sourced from PubChem (CID 169028925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).