(4-fluoro-2-isocyanatophenyl)methanamine

C8H7FN2O — CID 172855842

IUPAC(4-fluoro-2-isocyanatophenyl)methanamine
SMILESNCc1ccc(F)cc1N=C=O
InChIInChI=1S/C8H7FN2O/c9-7-2-1-6(4-10)8(3-7)11-5-12/h1-3H,4,10H2
InChIKeyYRRLAFKVVHOZKT-UHFFFAOYSA-N
MW166.16 g/mol
LogP1.25
Rot. Bonds2

About (4-fluoro-2-isocyanatophenyl)methanamine

(4-fluoro-2-isocyanatophenyl)methanamine (PubChem CID 172855842) has the molecular formula C8H7FN2O and a molecular weight of 166.16 g/mol. Its IUPAC name is (4-fluoro-2-isocyanatophenyl)methanamine.

Molecular Properties

Compound Name(4-fluoro-2-isocyanatophenyl)methanamine
PubChem CID172855842
Molecular FormulaC8H7FN2O
Molecular Weight166.16 g/mol
Exact Mass166.05
IUPAC Name(4-fluoro-2-isocyanatophenyl)methanamine
SMILESNCc1ccc(F)cc1N=C=O
InChIInChI=1S/C8H7FN2O/c9-7-2-1-6(4-10)8(3-7)11-5-12/h1-3H,4,10H2
InChIKeyYRRLAFKVVHOZKT-UHFFFAOYSA-N
XLogP1.25
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-isocyanatophenyl)methanamine?
The IUPAC name of (4-fluoro-2-isocyanatophenyl)methanamine (CID 172855842) is (4-fluoro-2-isocyanatophenyl)methanamine.
What is the SMILES notation for (4-fluoro-2-isocyanatophenyl)methanamine?
The canonical SMILES for (4-fluoro-2-isocyanatophenyl)methanamine is NCc1ccc(F)cc1N=C=O.
What is the InChIKey of (4-fluoro-2-isocyanatophenyl)methanamine?
The InChIKey is YRRLAFKVVHOZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O/c9-7-2-1-6(4-10)8(3-7)11-5-12/h1-3H,4,10H2.
What are the key properties of (4-fluoro-2-isocyanatophenyl)methanamine?
(4-fluoro-2-isocyanatophenyl)methanamine has a molecular weight of 166.16 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-isocyanatophenyl)methanamine is sourced from PubChem (CID 172855842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).