1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene

C8H5FNO2P — CID 164702050

IUPAC1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene
SMILES[C-]#[N+]C(OP=O)c1ccc(F)cc1
InChIInChI=1S/C8H5FNO2P/c1-10-8(12-13-11)6-2-4-7(9)5-3-6/h2-5,8H
InChIKeyQYHAACFDEKCPEM-UHFFFAOYSA-N
MW197.11 g/mol
LogP2.97
Rot. Bonds3

About 1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene

1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene (PubChem CID 164702050) has the molecular formula C8H5FNO2P and a molecular weight of 197.11 g/mol. Its IUPAC name is 1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene
PubChem CID164702050
Molecular FormulaC8H5FNO2P
Molecular Weight197.11 g/mol
Exact Mass197.00
IUPAC Name1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene
SMILES[C-]#[N+]C(OP=O)c1ccc(F)cc1
InChIInChI=1S/C8H5FNO2P/c1-10-8(12-13-11)6-2-4-7(9)5-3-6/h2-5,8H
InChIKeyQYHAACFDEKCPEM-UHFFFAOYSA-N
XLogP2.97
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene?
The IUPAC name of 1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene (CID 164702050) is 1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene.
What is the SMILES notation for 1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene?
The canonical SMILES for 1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene is [C-]#[N+]C(OP=O)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene?
The InChIKey is QYHAACFDEKCPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FNO2P/c1-10-8(12-13-11)6-2-4-7(9)5-3-6/h2-5,8H.
What are the key properties of 1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene?
1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene has a molecular weight of 197.11 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[isocyano(phosphorosooxy)methyl]benzene is sourced from PubChem (CID 164702050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).