methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate

C19H18F3NO3S — CID 54264337

IUPACmethyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C19H18F3NO3S/c1-25-10-15(18(24)26-2)14-6-4-3-5-12(14)11-27-17-8-7-13(9-16(17)23)19(20,21)22/h3-10H,11,23H2,1-2H3
InChIKeyRFRZCNIEDLKUQX-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.74
Rot. Bonds6

About methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 54264337) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID54264337
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Namemethyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1CSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C19H18F3NO3S/c1-25-10-15(18(24)26-2)14-6-4-3-5-12(14)11-27-17-8-7-13(9-16(17)23)19(20,21)22/h3-10H,11,23H2,1-2H3
InChIKeyRFRZCNIEDLKUQX-UHFFFAOYSA-N
XLogP4.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[2-[(3-benzoylphenyl)sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 71472937
2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline
CID 10828902
2-chloro-4-(trifluoromethyl)phenol;methyl (E)-2-[2-(chloromethyl)phenyl]-3-methoxyprop-2-enoate;methyl (E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 158148426
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 54144947
methyl 3-methoxy-2-[2-[(3-methoxyphenyl)methylsulfanyl]phenyl]prop-2-enoate
CID 54433299
methyl N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetyl]carbamate
CID 43251143
[2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl 1-(trifluoromethyl)cyclopropane-1-carboxylate
CID 14996300
2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
CID 65364388
[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]methyl-triphenylphosphanium bromide
CID 10886108
methyl (E)-2-[2-[[7-(1,1-difluoroethyl)-3-(trifluoromethyl)quinoxalin-2-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 163805869
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 43134958
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpentanoate
CID 83036335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate (CID 54264337) is methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1CSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is RFRZCNIEDLKUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-25-10-15(18(24)26-2)14-6-4-3-5-12(14)11-27-17-8-7-13(9-16(17)23)19(20,21)22/h3-10H,11,23H2,1-2H3.
What are the key properties of methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 397.42 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 54264337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).