[[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate

C16H11F5N2O2S — CID 155715744

IUPAC[[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate
SMILES[H]/N=C(\OCNC(=O)c1ccc(SC(F)(F)F)cc1)c1ccc(F)cc1F
InChIInChI=1S/C16H11F5N2O2S/c17-10-3-6-12(13(18)7-10)14(22)25-8-23-15(24)9-1-4-11(5-2-9)26-16(19,20)21/h1-7,22H,8H2,(H,23,24)/b22-14-
InChIKeyJLRCZBVYOIXDKI-HMAPJEAMSA-N
MW390.33 g/mol
LogP4.31
Rot. Bonds5

About [[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate

[[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate (PubChem CID 155715744) has the molecular formula C16H11F5N2O2S and a molecular weight of 390.33 g/mol. Its IUPAC name is [[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate.

Molecular Properties

Compound Name[[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate
PubChem CID155715744
Molecular FormulaC16H11F5N2O2S
Molecular Weight390.33 g/mol
Exact Mass390.05
IUPAC Name[[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate
SMILES[H]/N=C(\OCNC(=O)c1ccc(SC(F)(F)F)cc1)c1ccc(F)cc1F
InChIInChI=1S/C16H11F5N2O2S/c17-10-3-6-12(13(18)7-10)14(22)25-8-23-15(24)9-1-4-11(5-2-9)26-16(19,20)21/h1-7,22H,8H2,(H,23,24)/b22-14-
InChIKeyJLRCZBVYOIXDKI-HMAPJEAMSA-N
XLogP4.31
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate?
The IUPAC name of [[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate (CID 155715744) is [[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate.
What is the SMILES notation for [[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate?
The canonical SMILES for [[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate is [H]/N=C(\OCNC(=O)c1ccc(SC(F)(F)F)cc1)c1ccc(F)cc1F.
What is the InChIKey of [[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate?
The InChIKey is JLRCZBVYOIXDKI-HMAPJEAMSA-N. The full InChI is InChI=1S/C16H11F5N2O2S/c17-10-3-6-12(13(18)7-10)14(22)25-8-23-15(24)9-1-4-11(5-2-9)26-16(19,20)21/h1-7,22H,8H2,(H,23,24)/b22-14-.
What are the key properties of [[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate?
[[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate has a molecular weight of 390.33 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(trifluoromethylsulfanyl)benzoyl]amino]methyl 2,4-difluorobenzenecarboximidate is sourced from PubChem (CID 155715744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).