ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate

C15H13F6NO3 — CID 76590475

IUPACethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C(F)(F)F)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H13F6NO3/c1-2-25-12(23)6-3-9-7-10(15(19,20)21)4-5-11(9)13(24)22-8-14(16,17)18/h3-7H,2,8H2,1H3,(H,22,24)
InChIKeyTWPWYRVONVRTJO-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.57
Rot. Bonds5

About ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate

ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 76590475) has the molecular formula C15H13F6NO3 and a molecular weight of 369.26 g/mol. Its IUPAC name is ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID76590475
Molecular FormulaC15H13F6NO3
Molecular Weight369.26 g/mol
Exact Mass369.08
IUPAC Nameethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(C(F)(F)F)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H13F6NO3/c1-2-25-12(23)6-3-9-7-10(15(19,20)21)4-5-11(9)13(24)22-8-14(16,17)18/h3-7H,2,8H2,1H3,(H,22,24)
InChIKeyTWPWYRVONVRTJO-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.57
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 (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 140543607
2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170797045
ethyl (E)-3-[2-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 87393641
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate
CID 102110201
ethyl 4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoate
CID 169091906
ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate
CID 87973811

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate (CID 76590475) is ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(C(F)(F)F)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is TWPWYRVONVRTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6NO3/c1-2-25-12(23)6-3-9-7-10(15(19,20)21)4-5-11(9)13(24)22-8-14(16,17)18/h3-7H,2,8H2,1H3,(H,22,24).
What are the key properties of ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 369.26 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 76590475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).