propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate

C15H13F3N2O3 — CID 46677880

IUPACpropan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C/c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3/c1-9(2)23-13(21)11(8-19)6-10-4-3-5-12(7-10)20-14(22)15(16,17)18/h3-7,9H,1-2H3,(H,20,22)/b11-6+
InChIKeyFJUGUFKOIQDOLX-IZZDOVSWSA-N
MW326.27 g/mol
LogP3.05
Rot. Bonds4

About propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate

propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate (PubChem CID 46677880) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate
PubChem CID46677880
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Namepropan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C/c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O3/c1-9(2)23-13(21)11(8-19)6-10-4-3-5-12(7-10)20-14(22)15(16,17)18/h3-7,9H,1-2H3,(H,20,22)/b11-6+
InChIKeyFJUGUFKOIQDOLX-IZZDOVSWSA-N
XLogP3.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
(E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 46677938
(E)-2-cyano-N-(4-ethylphenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 46677889
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 55480055
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7582038
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 8740135
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739573
2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
CID 7911600
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
CID 19204209

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate (CID 46677880) is propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate is CC(C)OC(=O)/C(C#N)=C/c1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate?
The InChIKey is FJUGUFKOIQDOLX-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H13F3N2O3/c1-9(2)23-13(21)11(8-19)6-10-4-3-5-12(7-10)20-14(22)15(16,17)18/h3-7,9H,1-2H3,(H,20,22)/b11-6+.
What are the key properties of propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate?
propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate has a molecular weight of 326.27 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-3-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 46677880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).