(Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide

C13H11F7N2OS — CID 118183917

IUPAC(Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide
SMILESCc1cc(F)c(NC(=O)/C=C(\N)C(F)(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C13H11F7N2OS/c1-6-2-7(14)8(3-9(6)24-5-12(15,16)17)22-11(23)4-10(21)13(18,19)20/h2-4H,5,21H2,1H3,(H,22,23)/b10-4-
InChIKeyKOMJYBCUWZBGAR-WMZJFQQLSA-N
MW376.30 g/mol
LogP4.13
Rot. Bonds4

About (Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide

(Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide (PubChem CID 118183917) has the molecular formula C13H11F7N2OS and a molecular weight of 376.30 g/mol. Its IUPAC name is (Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide
PubChem CID118183917
Molecular FormulaC13H11F7N2OS
Molecular Weight376.30 g/mol
Exact Mass376.05
IUPAC Name(Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide
SMILESCc1cc(F)c(NC(=O)/C=C(\N)C(F)(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C13H11F7N2OS/c1-6-2-7(14)8(3-9(6)24-5-12(15,16)17)22-11(23)4-10(21)13(18,19)20/h2-4H,5,21H2,1H3,(H,22,23)/b10-4-
InChIKeyKOMJYBCUWZBGAR-WMZJFQQLSA-N
XLogP4.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 893363
2-chloro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 156091872
N-(4-Ethylphenyl)-2-((4-fluorophenyl)thio)acetamide
CID 2060936
Propanamide, 3-(methylthio)-N-[4-(trifluoromethyl)phenyl]-
CID 10587617
(E)-3-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 892941
(E)-3-(3-fluorophenyl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 2665688
N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2824717
2-(phenylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 2955228
2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18894238
(E)-4,4,4-trifluoro-N-(4-methylphenyl)-3-phenylsulfanylbut-2-enamide
CID 59498131
5-Acetamino-4-fluoro-2-methyl-benzenethiol
CID 66776531
2-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide;azane
CID 66777154

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide?
The IUPAC name of (Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide (CID 118183917) is (Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide.
What is the SMILES notation for (Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide?
The canonical SMILES for (Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide is Cc1cc(F)c(NC(=O)/C=C(\N)C(F)(F)F)cc1SCC(F)(F)F.
What is the InChIKey of (Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide?
The InChIKey is KOMJYBCUWZBGAR-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H11F7N2OS/c1-6-2-7(14)8(3-9(6)24-5-12(15,16)17)22-11(23)4-10(21)13(18,19)20/h2-4H,5,21H2,1H3,(H,22,23)/b10-4-.
What are the key properties of (Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide?
(Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide has a molecular weight of 376.30 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4,4,4-trifluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]but-2-enamide is sourced from PubChem (CID 118183917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).