2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide

C15H5F9N2O2S — CID 23034886

IUPAC2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1c(F)c(F)c(SC(F)(F)F)c(F)c1F
InChIInChI=1S/C15H5F9N2O2S/c16-4-2-1-3-5(17)6(4)13(27)26-14(28)25-11-7(18)9(20)12(10(21)8(11)19)29-15(22,23)24/h1-3H,(H2,25,26,27,28)
InChIKeyZFTYHVXNVOJWGR-UHFFFAOYSA-N
MW448.27 g/mol
LogP5.09
Rot. Bonds3

About 2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide

2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide (PubChem CID 23034886) has the molecular formula C15H5F9N2O2S and a molecular weight of 448.27 g/mol. Its IUPAC name is 2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide
PubChem CID23034886
Molecular FormulaC15H5F9N2O2S
Molecular Weight448.27 g/mol
Exact Mass447.99
IUPAC Name2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1c(F)c(F)c(SC(F)(F)F)c(F)c1F
InChIInChI=1S/C15H5F9N2O2S/c16-4-2-1-3-5(17)6(4)13(27)26-14(28)25-11-7(18)9(20)12(10(21)8(11)19)29-15(22,23)24/h1-3H,(H2,25,26,27,28)
InChIKeyZFTYHVXNVOJWGR-UHFFFAOYSA-N
XLogP5.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.27
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide
CID 23034891
2,6-difluoro-N-[[2-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]carbamoyl]benzamide
CID 23034816
2,6-difluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 23276641
2,6-difluoro-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide
CID 134122808
N-[[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 18793633
N-[(2,3,4,5,6-pentafluorophenyl)carbamoyl]benzamide
CID 15504397
2,6-difluoro-N-[(2-fluoro-4-iodophenyl)carbamoyl]benzamide
CID 15592636
(2,6-difluorobenzoyl)carbamic acid;hydrochloride
CID 70544596
N-acetyl-2,6-difluorobenzamide
CID 2805165
N-[[4-(difluoromethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 134110234
2,6-difluoro-N-[(3-methoxyphenyl)carbamoyl]benzamide
CID 15740316

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide (CID 23034886) is 2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide is O=C(NC(=O)c1c(F)cccc1F)Nc1c(F)c(F)c(SC(F)(F)F)c(F)c1F.
What is the InChIKey of 2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide?
The InChIKey is ZFTYHVXNVOJWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F9N2O2S/c16-4-2-1-3-5(17)6(4)13(27)26-14(28)25-11-7(18)9(20)12(10(21)8(11)19)29-15(22,23)24/h1-3H,(H2,25,26,27,28).
What are the key properties of 2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide?
2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide has a molecular weight of 448.27 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[[2,3,5,6-tetrafluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide is sourced from PubChem (CID 23034886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).