ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate

C13H16F4N2O2S2 — CID 165389631

IUPACethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate
SMILESCCOC(=O)NSCNc1cc(SCC(F)(F)F)c(C)cc1F
InChIInChI=1S/C13H16F4N2O2S2/c1-3-21-12(20)19-23-7-18-10-5-11(8(2)4-9(10)14)22-6-13(15,16)17/h4-5,18H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyCHCKECPOXLZHMT-UHFFFAOYSA-N
MW372.41 g/mol
LogP4.55
Rot. Bonds7

About ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate

ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate (PubChem CID 165389631) has the molecular formula C13H16F4N2O2S2 and a molecular weight of 372.41 g/mol. Its IUPAC name is ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate
PubChem CID165389631
Molecular FormulaC13H16F4N2O2S2
Molecular Weight372.41 g/mol
Exact Mass372.06
IUPAC Nameethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate
SMILESCCOC(=O)NSCNc1cc(SCC(F)(F)F)c(C)cc1F
InChIInChI=1S/C13H16F4N2O2S2/c1-3-21-12(20)19-23-7-18-10-5-11(8(2)4-9(10)14)22-6-13(15,16)17/h4-5,18H,3,6-7H2,1-2H3,(H,19,20)
InChIKeyCHCKECPOXLZHMT-UHFFFAOYSA-N
XLogP4.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid
CID 22170959
5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one
CID 161063268
1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
CID 144760462
ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one
CID 159254876
methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate
CID 170693447
1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 176914050
ethyl 3-(5-bromo-4-fluoro-2-methylanilino)-2-methylpropanoate
CID 107591791
4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 90239783
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79141260
ethyl N-[(benzylamino)methylsulfanyl]carbamate
CID 166523107
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide
CID 134569674

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate?
The IUPAC name of ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate (CID 165389631) is ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate.
What is the SMILES notation for ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate?
The canonical SMILES for ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate is CCOC(=O)NSCNc1cc(SCC(F)(F)F)c(C)cc1F.
What is the InChIKey of ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate?
The InChIKey is CHCKECPOXLZHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2S2/c1-3-21-12(20)19-23-7-18-10-5-11(8(2)4-9(10)14)22-6-13(15,16)17/h4-5,18H,3,6-7H2,1-2H3,(H,19,20).
What are the key properties of ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate?
ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate has a molecular weight of 372.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate is sourced from PubChem (CID 165389631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).