methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

C13H12F3NO4 — CID 165350656

IUPACmethyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(OC(F)(F)F)cc1)NC(C)=O
InChIInChI=1S/C13H12F3NO4/c1-8(18)17-11(12(19)20-2)7-9-3-5-10(6-4-9)21-13(14,15)16/h3-7H,1-2H3,(H,17,18)
InChIKeyGAFNPVNKGCHJAV-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.24
Rot. Bonds4

About methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate

methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 165350656) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID165350656
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Namemethyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(OC(F)(F)F)cc1)NC(C)=O
InChIInChI=1S/C13H12F3NO4/c1-8(18)17-11(12(19)20-2)7-9-3-5-10(6-4-9)21-13(14,15)16/h3-7H,1-2H3,(H,17,18)
InChIKeyGAFNPVNKGCHJAV-UHFFFAOYSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 79330887
methyl (E)-2-acetamido-3-pyridin-4-ylprop-2-enoate
CID 121219344
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
methyl 2-acetamido-3-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoate
CID 126963696
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
CID 53396123
methyl 2-acetamido-3-pyridin-1-ium-3-ylprop-2-enoate tetrafluoroborate
CID 86583783
2-acetamido-3-(4-phenoxyphenyl)prop-2-enoic acid
CID 171137645
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid
CID 171377752
4-methyl-3-oxo-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanenitrile
CID 76865709

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate (CID 165350656) is methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is COC(=O)C(=Cc1ccc(OC(F)(F)F)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is GAFNPVNKGCHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-8(18)17-11(12(19)20-2)7-9-3-5-10(6-4-9)21-13(14,15)16/h3-7H,1-2H3,(H,17,18).
What are the key properties of methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate?
methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 303.24 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 165350656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).