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

C14H9Cl2FN2O2S — CID 89072207

IUPAC1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)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)
InChIKeyFCFZCRRBRARMNJ-UHFFFAOYSA-N
MW359.21 g/mol
LogP4.27
Rot. Bonds4

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

1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)amino]phenyl]-2-fluorobenzene (PubChem CID 89072207) has the molecular formula C14H9Cl2FN2O2S and a molecular weight of 359.21 g/mol. Its IUPAC name is 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)amino]phenyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)amino]phenyl]-2-fluorobenzene
PubChem CID89072207
Molecular FormulaC14H9Cl2FN2O2S
Molecular Weight359.21 g/mol
Exact Mass357.97
IUPAC Name1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)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)
InChIKeyFCFZCRRBRARMNJ-UHFFFAOYSA-N
XLogP4.27
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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(sulfino)amino]phenyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)amino]phenyl]-2-fluorobenzene (CID 89072207) is 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)amino]phenyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)amino]phenyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)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(sulfino)amino]phenyl]-2-fluorobenzene?
The InChIKey is FCFZCRRBRARMNJ-UHFFFAOYSA-N. 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).
What are the key properties of 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)amino]phenyl]-2-fluorobenzene?
1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)amino]phenyl]-2-fluorobenzene has a molecular weight of 359.21 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-chloro-4-[cyanomethyl(sulfino)amino]phenyl]-2-fluorobenzene is sourced from PubChem (CID 89072207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).