methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate

C14H14F3NO4 — CID 70109536

IUPACmethyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate
SMILESCOC(=O)C=C(Nc1ccc(CC(=O)OC)cc1)C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c1-21-12(19)7-9-3-5-10(6-4-9)18-11(14(15,16)17)8-13(20)22-2/h3-6,8,18H,7H2,1-2H3
InChIKeyKSKUHJXBSPUGHZ-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.43
Rot. Bonds5

About methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate

methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate (PubChem CID 70109536) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate
PubChem CID70109536
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Namemethyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate
SMILESCOC(=O)C=C(Nc1ccc(CC(=O)OC)cc1)C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c1-21-12(19)7-9-3-5-10(6-4-9)18-11(14(15,16)17)8-13(20)22-2/h3-6,8,18H,7H2,1-2H3
InChIKeyKSKUHJXBSPUGHZ-UHFFFAOYSA-N
XLogP2.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate with MolForge

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Related Compounds

methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
CID 126853006
methyl 2-[4-(prop-2-enoxycarbonylamino)phenyl]acetate
CID 167022304
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066
methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate
CID 116991957
methyl 2-[4-[(2-cyanoacetyl)amino]phenyl]acetate
CID 83290938
methyl 2-[4-(cyanomethylamino)phenyl]acetate
CID 121256144
hexakis(methyl 2-phenylacetate);hexakis(N-phenylacetamide)
CID 174503010
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
methyl 2-[4-(1,1-difluorobutyl)phenyl]acetate
CID 116992177
2-(4-methoxyphenyl)-N-(4-methylphenyl)acetamide;methyl 2-(4-methoxyphenyl)acetate
CID 161099806
methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695156

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate (CID 70109536) is methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate is COC(=O)C=C(Nc1ccc(CC(=O)OC)cc1)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate?
The InChIKey is KSKUHJXBSPUGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-21-12(19)7-9-3-5-10(6-4-9)18-11(14(15,16)17)8-13(20)22-2/h3-6,8,18H,7H2,1-2H3.
What are the key properties of methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate?
methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate has a molecular weight of 317.26 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-[4-(2-methoxy-2-oxoethyl)anilino]but-2-enoate is sourced from PubChem (CID 70109536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).