2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide

C17H8F10N2O2S — CID 23034891

IUPAC2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(SC(F)(C(F)(F)F)C(F)(F)F)cc1F
InChIInChI=1S/C17H8F10N2O2S/c18-8-2-1-3-9(19)12(8)13(30)29-14(31)28-11-5-4-7(6-10(11)20)32-15(21,16(22,23)24)17(25,26)27/h1-6H,(H2,28,29,30,31)
InChIKeyCJMFEOJIHQXCKS-UHFFFAOYSA-N
MW494.31 g/mol
LogP5.95
Rot. Bonds4

About 2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide

2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide (PubChem CID 23034891) has the molecular formula C17H8F10N2O2S and a molecular weight of 494.31 g/mol. Its IUPAC name is 2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide
PubChem CID23034891
Molecular FormulaC17H8F10N2O2S
Molecular Weight494.31 g/mol
Exact Mass494.01
IUPAC Name2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(SC(F)(C(F)(F)F)C(F)(F)F)cc1F
InChIInChI=1S/C17H8F10N2O2S/c18-8-2-1-3-9(19)12(8)13(30)29-14(31)28-11-5-4-7(6-10(11)20)32-15(21,16(22,23)24)17(25,26)27/h1-6H,(H2,28,29,30,31)
InChIKeyCJMFEOJIHQXCKS-UHFFFAOYSA-N
XLogP5.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.31
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-N-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide
CID 23034853
2,6-difluoro-N-[[2-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]carbamoyl]benzamide
CID 23034816
2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide
CID 87813330
2,6-difluoro-N-[(2-fluoro-4-iodophenyl)carbamoyl]benzamide
CID 15592636
2,6-difluoro-N-[[2-fluoro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]benzamide
CID 14823060
N-[[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 18793633
2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide
CID 23034886
2-chloro-N-[[4-(difluoromethyl)-2-fluorophenyl]carbamoyl]-6-fluorobenzamide
CID 69401733
2,6-difluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 23276641
N-(2,4-difluorophenyl)-2,6-difluorobenzamide
CID 2796874
N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoylcarbamoyl]-2,6-difluorobenzamide
CID 19873185
2,6-difluoro-N-[[4-[1-[3-(trifluoromethyl)phenyl]ethylsulfanyl]phenyl]carbamoyl]benzamide
CID 20524383

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide (CID 23034891) is 2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide is O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(SC(F)(C(F)(F)F)C(F)(F)F)cc1F.
What is the InChIKey of 2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide?
The InChIKey is CJMFEOJIHQXCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F10N2O2S/c18-8-2-1-3-9(19)12(8)13(30)29-14(31)28-11-5-4-7(6-10(11)20)32-15(21,16(22,23)24)17(25,26)27/h1-6H,(H2,28,29,30,31).
What are the key properties of 2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide?
2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide has a molecular weight of 494.31 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide is sourced from PubChem (CID 23034891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).