1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene

C14H8Cl2FN2O2S- — CID 89072206

IUPAC1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene
SMILESN#CCN(c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1)S(=O)[O-]
InChIInChI=1S/C14H9Cl2FN2O2S/c15-12-4-1-9(7-14(12)17)11-3-2-10(8-13(11)16)19(6-5-18)22(20)21/h1-4,7-8H,6H2,(H,20,21)/p-1
InChIKeyFCFZCRRBRARMNJ-UHFFFAOYSA-M
MW358.20 g/mol
LogP3.92
Rot. Bonds4

About 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene

1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene (PubChem CID 89072206) has the molecular formula C14H8Cl2FN2O2S- and a molecular weight of 358.20 g/mol. Its IUPAC name is 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene
PubChem CID89072206
Molecular FormulaC14H8Cl2FN2O2S-
Molecular Weight358.20 g/mol
Exact Mass356.97
IUPAC Name1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene
SMILESN#CCN(c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1)S(=O)[O-]
InChIInChI=1S/C14H9Cl2FN2O2S/c15-12-4-1-9(7-14(12)17)11-3-2-10(8-13(11)16)19(6-5-18)22(20)21/h1-4,7-8H,6H2,(H,20,21)/p-1
InChIKeyFCFZCRRBRARMNJ-UHFFFAOYSA-M
XLogP3.92
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene (CID 89072206) is 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene is N#CCN(c1ccc(-c2ccc(Cl)c(F)c2)c(Cl)c1)S(=O)[O-].
What is the InChIKey of 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene?
The InChIKey is FCFZCRRBRARMNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9Cl2FN2O2S/c15-12-4-1-9(7-14(12)17)11-3-2-10(8-13(11)16)19(6-5-18)22(20)21/h1-4,7-8H,6H2,(H,20,21)/p-1.
What are the key properties of 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene?
1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene has a molecular weight of 358.20 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfinato)amino]phenyl]-2-fluorobenzene is sourced from PubChem (CID 89072206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).