methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C12H11F3O2 — CID 11010176

IUPACmethyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O2/c1-8(11(16)17-2)6-9-4-3-5-10(7-9)12(13,14)15/h3-7H,1-2H3/b8-6+
InChIKeySYYQQULDDVPDAH-SOFGYWHQSA-N
MW244.21 g/mol
LogP3.28
Rot. Bonds2

About methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 11010176) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID11010176
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Namemethyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O2/c1-8(11(16)17-2)6-9-4-3-5-10(7-9)12(13,14)15/h3-7H,1-2H3/b8-6+
InChIKeySYYQQULDDVPDAH-SOFGYWHQSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
CID 54406153
3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67302082
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
1-[(Z)-2-bromo-2-fluoroethenyl]-3-(trifluoromethyl)benzene
CID 177498684
4-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-2-one
CID 103090905
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5467230
methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 19020460
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 150639885

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 11010176) is methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is COC(=O)/C(C)=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is SYYQQULDDVPDAH-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-8(11(16)17-2)6-9-4-3-5-10(7-9)12(13,14)15/h3-7H,1-2H3/b8-6+.
What are the key properties of methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 244.21 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 11010176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).