ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate

C16H17F6N3O2S — CID 134493529

IUPACethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2cccc(S(F)(F)(F)(F)F)c2)c(F)c1N
InChIInChI=1S/C16H17F6N3O2S/c1-2-27-16(26)25-13-7-6-12(14(17)15(13)23)24-9-10-4-3-5-11(8-10)28(18,19,20,21)22/h3-8,24H,2,9,23H2,1H3,(H,25,26)
InChIKeyAKYJGYNEPMATGG-UHFFFAOYSA-N
MW429.39 g/mol
LogP6.25
Rot. Bonds6

About ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate

ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate (PubChem CID 134493529) has the molecular formula C16H17F6N3O2S and a molecular weight of 429.39 g/mol. Its IUPAC name is ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate
PubChem CID134493529
Molecular FormulaC16H17F6N3O2S
Molecular Weight429.39 g/mol
Exact Mass429.09
IUPAC Nameethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2cccc(S(F)(F)(F)(F)F)c2)c(F)c1N
InChIInChI=1S/C16H17F6N3O2S/c1-2-27-16(26)25-13-7-6-12(14(17)15(13)23)24-9-10-4-3-5-11(8-10)28(18,19,20,21)22/h3-8,24H,2,9,23H2,1H3,(H,25,26)
InChIKeyAKYJGYNEPMATGG-UHFFFAOYSA-N
XLogP6.25
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate (CID 134493529) is ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NCc2cccc(S(F)(F)(F)(F)F)c2)c(F)c1N.
What is the InChIKey of ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate?
The InChIKey is AKYJGYNEPMATGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6N3O2S/c1-2-27-16(26)25-13-7-6-12(14(17)15(13)23)24-9-10-4-3-5-11(8-10)28(18,19,20,21)22/h3-8,24H,2,9,23H2,1H3,(H,25,26).
What are the key properties of ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate?
ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate has a molecular weight of 429.39 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 134493529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).