2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide

C14H8ClF5N2S — CID 169368768

IUPAC2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H8ClF5N2S/c15-5-8(21)22-6-1-3-7(4-2-6)23-14-12(19)10(17)9(16)11(18)13(14)20/h1-4H,5H2,(H2,21,22)
InChIKeyDOEPRDIXSZHQQO-UHFFFAOYSA-N
MW366.74 g/mol
LogP4.76
Rot. Bonds4

About 2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide

2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide (PubChem CID 169368768) has the molecular formula C14H8ClF5N2S and a molecular weight of 366.74 g/mol. Its IUPAC name is 2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide
PubChem CID169368768
Molecular FormulaC14H8ClF5N2S
Molecular Weight366.74 g/mol
Exact Mass366.00
IUPAC Name2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H8ClF5N2S/c15-5-8(21)22-6-1-3-7(4-2-6)23-14-12(19)10(17)9(16)11(18)13(14)20/h1-4H,5H2,(H2,21,22)
InChIKeyDOEPRDIXSZHQQO-UHFFFAOYSA-N
XLogP4.76
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.74
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide (CID 169368768) is 2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide is N/C(CCl)=N/c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide?
The InChIKey is DOEPRDIXSZHQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF5N2S/c15-5-8(21)22-6-1-3-7(4-2-6)23-14-12(19)10(17)9(16)11(18)13(14)20/h1-4H,5H2,(H2,21,22).
What are the key properties of 2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide?
2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide has a molecular weight of 366.74 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]ethanimidamide is sourced from PubChem (CID 169368768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).