N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide

C17H12F7NOS — CID 2217988

IUPACN-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H12F7NOS/c18-15(19,16(20,21)22)17(23,24)27-13-8-6-12(7-9-13)25-14(26)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,25,26)
InChIKeyLDBAZQLNJBSMLP-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.75
Rot. Bonds6

About N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide

N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide (PubChem CID 2217988) has the molecular formula C17H12F7NOS and a molecular weight of 411.34 g/mol. Its IUPAC name is N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide
PubChem CID2217988
Molecular FormulaC17H12F7NOS
Molecular Weight411.34 g/mol
Exact Mass411.05
IUPAC NameN-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H12F7NOS/c18-15(19,16(20,21)22)17(23,24)27-13-8-6-12(7-9-13)25-14(26)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,25,26)
InChIKeyLDBAZQLNJBSMLP-UHFFFAOYSA-N
XLogP5.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,1,2,2,2-pentafluoroethylsulfanyl)phenyl]acetamide
CID 162538856
N-[4-[(2-phenylacetyl)amino]phenyl]propanamide
CID 1274275
N-[4-(tert-butylamino)phenyl]-2-phenylacetamide
CID 112984887
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
N-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-2-phenylacetamide
CID 23101565
N-(4-ethylphenyl)-2-phenylacetamide
CID 2684383
ethane;2-phenyl-N-[4-[[4-[(2-phenylacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 123587423
N-(4-formylphenyl)-2-phenylacetamide
CID 56932050
N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-phenylacetamide
CID 26686373
2-(4-aminophenyl)-N-(4-tert-butylsulfanylphenyl)acetamide
CID 119769638
N-[4-(2-bromoethyl)phenyl]-2-phenylacetamide
CID 114310172
2-phenyl-N-(4-propylphenyl)acetamide
CID 126501660

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide?
The IUPAC name of N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide (CID 2217988) is N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide?
The canonical SMILES for N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide?
The InChIKey is LDBAZQLNJBSMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F7NOS/c18-15(19,16(20,21)22)17(23,24)27-13-8-6-12(7-9-13)25-14(26)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,25,26).
What are the key properties of N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide?
N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide has a molecular weight of 411.34 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 2217988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).