methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate

C14H16F3NO3 — CID 101266831

IUPACmethyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(Nc1ccc(OC)cc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-4-9-13(12(19)21-3,14(15,16)17)18-10-5-7-11(20-2)8-6-10/h4-8,18H,1,9H2,2-3H3
InChIKeyNWPXBAAUYZUARR-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.16
Rot. Bonds6

About methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate

methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate (PubChem CID 101266831) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate
PubChem CID101266831
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Namemethyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(Nc1ccc(OC)cc1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-4-9-13(12(19)21-3,14(15,16)17)18-10-5-7-11(20-2)8-6-10/h4-8,18H,1,9H2,2-3H3
InChIKeyNWPXBAAUYZUARR-UHFFFAOYSA-N
XLogP3.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 11639482
ethyl (2S)-2-(4-methoxyanilino)-2-methylpent-4-enoate
CID 24867811
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate
CID 57372807
3,3,3-trifluoro-2,2-bis(4-methoxyanilino)-N-(4-methoxyphenyl)propanamide
CID 2380112
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
(1R)-1-chloro-2,2,2-trifluoro-1-(4-methoxyanilino)ethanol
CID 124638592
(NE)-N-[3,3,3-trifluoro-2-(4-methoxyanilino)-2-(trifluoromethyl)propylidene]hydroxylamine
CID 177416514
(4-methoxyanilino) 2,2,2-trifluoroacetate
CID 87301067
N'-(4-methoxyphenyl)-N-prop-2-enyloxamide
CID 3102348
methyl (2R)-2-hydroxy-4-(4-methoxyphenyl)-2-(trifluoromethyl)pent-4-enoate
CID 102173229
methyl 2-ethyl-2-(4-methoxyanilino)hexanoate
CID 63952851
3,3,3-trifluoro-2-(4-methoxyanilino)-2-[(3-methylphenyl)methyl]propanenitrile
CID 139257687

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate (CID 101266831) is methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate is C=CCC(Nc1ccc(OC)cc1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is NWPXBAAUYZUARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-4-9-13(12(19)21-3,14(15,16)17)18-10-5-7-11(20-2)8-6-10/h4-8,18H,1,9H2,2-3H3.
What are the key properties of methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate?
methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 303.28 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 101266831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).