3-fluoro-4-(phosphorosomethyl)benzonitrile

C8H5FNOP — CID 21336694

IUPAC3-fluoro-4-(phosphorosomethyl)benzonitrile
SMILESN#Cc1ccc(CP=O)c(F)c1
InChIInChI=1S/C8H5FNOP/c9-8-3-6(4-10)1-2-7(8)5-12-11/h1-3H,5H2
InChIKeyYGOAFZAKMDYRAP-UHFFFAOYSA-N
MW181.11 g/mol
LogP2.49
Rot. Bonds2

About 3-fluoro-4-(phosphorosomethyl)benzonitrile

3-fluoro-4-(phosphorosomethyl)benzonitrile (PubChem CID 21336694) has the molecular formula C8H5FNOP and a molecular weight of 181.11 g/mol. Its IUPAC name is 3-fluoro-4-(phosphorosomethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(phosphorosomethyl)benzonitrile
PubChem CID21336694
Molecular FormulaC8H5FNOP
Molecular Weight181.11 g/mol
Exact Mass181.01
IUPAC Name3-fluoro-4-(phosphorosomethyl)benzonitrile
SMILESN#Cc1ccc(CP=O)c(F)c1
InChIInChI=1S/C8H5FNOP/c9-8-3-6(4-10)1-2-7(8)5-12-11/h1-3H,5H2
InChIKeyYGOAFZAKMDYRAP-UHFFFAOYSA-N
XLogP2.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(phosphorosomethyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(phosphorosomethyl)benzonitrile (CID 21336694) is 3-fluoro-4-(phosphorosomethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(phosphorosomethyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(phosphorosomethyl)benzonitrile is N#Cc1ccc(CP=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-(phosphorosomethyl)benzonitrile?
The InChIKey is YGOAFZAKMDYRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FNOP/c9-8-3-6(4-10)1-2-7(8)5-12-11/h1-3H,5H2.
What are the key properties of 3-fluoro-4-(phosphorosomethyl)benzonitrile?
3-fluoro-4-(phosphorosomethyl)benzonitrile has a molecular weight of 181.11 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(phosphorosomethyl)benzonitrile is sourced from PubChem (CID 21336694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).