4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile

C14H7F3N2O2S — CID 166191512

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H7F3N2O2S/c15-14(16,17)10-3-6-13(12(7-10)19(20)21)22-11-4-1-9(8-18)2-5-11/h1-7H
InChIKeyTUQZMGJSEIQGJP-UHFFFAOYSA-N
MW324.28 g/mol
LogP4.64
Rot. Bonds3

About 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile

4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile (PubChem CID 166191512) has the molecular formula C14H7F3N2O2S and a molecular weight of 324.28 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile
PubChem CID166191512
Molecular FormulaC14H7F3N2O2S
Molecular Weight324.28 g/mol
Exact Mass324.02
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H7F3N2O2S/c15-14(16,17)10-3-6-13(12(7-10)19(20)21)22-11-4-1-9(8-18)2-5-11/h1-7H
InChIKeyTUQZMGJSEIQGJP-UHFFFAOYSA-N
XLogP4.64
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile (CID 166191512) is 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile is N#Cc1ccc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The InChIKey is TUQZMGJSEIQGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O2S/c15-14(16,17)10-3-6-13(12(7-10)19(20)21)22-11-4-1-9(8-18)2-5-11/h1-7H.
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile has a molecular weight of 324.28 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 166191512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).