methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate

C11H8F7NO3S — CID 2304983

IUPACmethyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(SC(F)(F)C(F)(F)OC(F)(F)F)cc1
InChIInChI=1S/C11H8F7NO3S/c1-21-8(20)19-6-2-4-7(5-3-6)23-10(14,15)9(12,13)22-11(16,17)18/h2-5H,1H3,(H,19,20)
InChIKeyBPFUTMWXHUOZQG-UHFFFAOYSA-N
MW367.24 g/mol
LogP4.68
Rot. Bonds5

About methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate

methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate (PubChem CID 2304983) has the molecular formula C11H8F7NO3S and a molecular weight of 367.24 g/mol. Its IUPAC name is methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate
PubChem CID2304983
Molecular FormulaC11H8F7NO3S
Molecular Weight367.24 g/mol
Exact Mass367.01
IUPAC Namemethyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate
SMILESCOC(=O)Nc1ccc(SC(F)(F)C(F)(F)OC(F)(F)F)cc1
InChIInChI=1S/C11H8F7NO3S/c1-21-8(20)19-6-2-4-7(5-3-6)23-10(14,15)9(12,13)22-11(16,17)18/h2-5H,1H3,(H,19,20)
InChIKeyBPFUTMWXHUOZQG-UHFFFAOYSA-N
XLogP4.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate?
The IUPAC name of methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate (CID 2304983) is methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate?
The canonical SMILES for methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate is COC(=O)Nc1ccc(SC(F)(F)C(F)(F)OC(F)(F)F)cc1.
What is the InChIKey of methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate?
The InChIKey is BPFUTMWXHUOZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F7NO3S/c1-21-8(20)19-6-2-4-7(5-3-6)23-10(14,15)9(12,13)22-11(16,17)18/h2-5H,1H3,(H,19,20).
What are the key properties of methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate?
methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate has a molecular weight of 367.24 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 2304983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).