N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide

C11H11F5N2S — CID 175895292

IUPACN,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(/c1cccc(SC(F)(F)C(F)(F)F)c1)N(C)C
InChIInChI=1S/C11H11F5N2S/c1-18(2)9(17)7-4-3-5-8(6-7)19-11(15,16)10(12,13)14/h3-6,17H,1-2H3/b17-9-
InChIKeyUNANTAPZAXJZMG-MFOYZWKCSA-N
MW298.28 g/mol
LogP3.82
Rot. Bonds3

About N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide

N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide (PubChem CID 175895292) has the molecular formula C11H11F5N2S and a molecular weight of 298.28 g/mol. Its IUPAC name is N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide
PubChem CID175895292
Molecular FormulaC11H11F5N2S
Molecular Weight298.28 g/mol
Exact Mass298.06
IUPAC NameN,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(/c1cccc(SC(F)(F)C(F)(F)F)c1)N(C)C
InChIInChI=1S/C11H11F5N2S/c1-18(2)9(17)7-4-3-5-8(6-7)19-11(15,16)10(12,13)14/h3-6,17H,1-2H3/b17-9-
InChIKeyUNANTAPZAXJZMG-MFOYZWKCSA-N
XLogP3.82
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide?
The IUPAC name of N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide (CID 175895292) is N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide is [H]/N=C(/c1cccc(SC(F)(F)C(F)(F)F)c1)N(C)C.
What is the InChIKey of N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide?
The InChIKey is UNANTAPZAXJZMG-MFOYZWKCSA-N. The full InChI is InChI=1S/C11H11F5N2S/c1-18(2)9(17)7-4-3-5-8(6-7)19-11(15,16)10(12,13)14/h3-6,17H,1-2H3/b17-9-.
What are the key properties of N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide?
N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide has a molecular weight of 298.28 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(1,1,2,2,2-pentafluoroethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 175895292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).