methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate

C13H14F3NO2S — CID 177435983

IUPACmethyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate
SMILESCOC(=O)/C(SC(F)(F)F)=C(\C)Nc1ccc(C)cc1
InChIInChI=1S/C13H14F3NO2S/c1-8-4-6-10(7-5-8)17-9(2)11(12(18)19-3)20-13(14,15)16/h4-7,17H,1-3H3/b11-9-
InChIKeyKDLZMUYAAIYPGU-LUAWRHEFSA-N
MW305.32 g/mol
LogP4.06
Rot. Bonds4

About methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate

methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate (PubChem CID 177435983) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate
PubChem CID177435983
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Namemethyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate
SMILESCOC(=O)/C(SC(F)(F)F)=C(\C)Nc1ccc(C)cc1
InChIInChI=1S/C13H14F3NO2S/c1-8-4-6-10(7-5-8)17-9(2)11(12(18)19-3)20-13(14,15)16/h4-7,17H,1-3H3/b11-9-
InChIKeyKDLZMUYAAIYPGU-LUAWRHEFSA-N
XLogP4.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(4-bromophenyl)methylamino]-2-(trifluoromethylsulfanyl)but-2-enoate
CID 102114281
N-(4-methylphenyl)acetamide
CID 7684
2,2-difluoro-N-(4-methylphenyl)-3-oxobutanamide
CID 102107594
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
N-(4-fluorophenyl)acetamide;N-(4-methylphenyl)acetamide
CID 158705281
2-methoxy-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60719081
[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate
CID 91200524
dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate
CID 177386870
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
3,3,3-trifluoro-2,2-bis(4-methylanilino)-N-(4-methylphenyl)propanamide
CID 2305407
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate?
The IUPAC name of methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate (CID 177435983) is methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate is COC(=O)/C(SC(F)(F)F)=C(\C)Nc1ccc(C)cc1.
What is the InChIKey of methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate?
The InChIKey is KDLZMUYAAIYPGU-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c1-8-4-6-10(7-5-8)17-9(2)11(12(18)19-3)20-13(14,15)16/h4-7,17H,1-3H3/b11-9-.
What are the key properties of methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate?
methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate has a molecular weight of 305.32 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-methylanilino)-2-(trifluoromethylsulfanyl)but-2-enoate is sourced from PubChem (CID 177435983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).