ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate

C13H14F3NO2 — CID 11300263

IUPACethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-19-12(18)8-11(13(14,15)16)17-10-6-4-9(2)5-7-10/h4-8,17H,3H2,1-2H3/b11-8+
InChIKeyNBAZBWNGAGOOBC-DHZHZOJOSA-N
MW273.25 g/mol
LogP3.42
Rot. Bonds4

About ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate

ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate (PubChem CID 11300263) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate
PubChem CID11300263
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Nameethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-19-12(18)8-11(13(14,15)16)17-10-6-4-9(2)5-7-10/h4-8,17H,3H2,1-2H3/b11-8+
InChIKeyNBAZBWNGAGOOBC-DHZHZOJOSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-aminocinnamate
CID 736317
(3E)-3-[1-[2-(trifluoromethyl)anilino]ethylidene]oxolan-2-one
CID 16195102
5J-040
CID 2806377
Ethyl 3-(4-fluoroanilino)crotonate
CID 5708448
Methyl4-oxo-4-[3-(trifluoromethyl)anilino]-2-butenoate
CID 851916
2,2,3,3-tetrafluoropropyl 3-[N-(4-methylphenyl)carbamoyl]propanoate
CID 2832939
6-methyl-4-(3-toluidino)-5,6-dihydro-2H-pyran-2-one
CID 5068075
(E)-1,1,1-trifluoro-4-(4-methylanilino)pent-3-en-2-one
CID 6017122
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
3-chloro-5-ethoxy-4-[(4-methylphenyl)amino]furan-2(5H)-one
CID 16187989
(4-Trifluoromethyl-phenylamino)-acetic acid ethyl ester
CID 302677
(2E)-3-{[4-(Trifluoromethyl)phenyl]carbamoyl}prop-2-enoic acid
CID 709318

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate (CID 11300263) is ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate is CCOC(=O)/C=C(/Nc1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate?
The InChIKey is NBAZBWNGAGOOBC-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-19-12(18)8-11(13(14,15)16)17-10-6-4-9(2)5-7-10/h4-8,17H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate?
ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate has a molecular weight of 273.25 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate is sourced from PubChem (CID 11300263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).