2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile

C16H11F3N2O4S — CID 20536117

IUPAC2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(S(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H11F3N2O4S/c1-10(9-20)25-12-3-5-13(6-4-12)26(24)15-7-2-11(16(17,18)19)8-14(15)21(22)23/h2-8,10H,1H3
InChIKeyQRNWECVOHCSQPC-UHFFFAOYSA-N
MW384.34 g/mol
LogP4.07
Rot. Bonds5

About 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile (PubChem CID 20536117) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile
PubChem CID20536117
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile
SMILESCC(C#N)Oc1ccc(S(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H11F3N2O4S/c1-10(9-20)25-12-3-5-13(6-4-12)26(24)15-7-2-11(16(17,18)19)8-14(15)21(22)23/h2-8,10H,1H3
InChIKeyQRNWECVOHCSQPC-UHFFFAOYSA-N
XLogP4.07
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile?
The IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile (CID 20536117) is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile.
What is the SMILES notation for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile?
The canonical SMILES for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile is CC(C#N)Oc1ccc(S(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile?
The InChIKey is QRNWECVOHCSQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c1-10(9-20)25-12-3-5-13(6-4-12)26(24)15-7-2-11(16(17,18)19)8-14(15)21(22)23/h2-8,10H,1H3.
What are the key properties of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile?
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile has a molecular weight of 384.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylphenoxy]propanenitrile is sourced from PubChem (CID 20536117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).