methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate

C13H9F4NO3 — CID 167893561

IUPACmethyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(F)c1OCC(F)(F)F
InChIInChI=1S/C13H9F4NO3/c1-20-12(19)9(6-18)5-8-3-2-4-10(14)11(8)21-7-13(15,16)17/h2-5H,7H2,1H3/b9-5+
InChIKeyLTBRHFKSCGGKTE-WEVVVXLNSA-N
MW303.21 g/mol
LogP2.85
Rot. Bonds4

About methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate

methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate (PubChem CID 167893561) has the molecular formula C13H9F4NO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate
PubChem CID167893561
Molecular FormulaC13H9F4NO3
Molecular Weight303.21 g/mol
Exact Mass303.05
IUPAC Namemethyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(F)c1OCC(F)(F)F
InChIInChI=1S/C13H9F4NO3/c1-20-12(19)9(6-18)5-8-3-2-4-10(14)11(8)21-7-13(15,16)17/h2-5H,7H2,1H3/b9-5+
InChIKeyLTBRHFKSCGGKTE-WEVVVXLNSA-N
XLogP2.85
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.85
H-Bond Donors ≤ 50
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

methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate
CID 102229217
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate
CID 102229220
methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
CID 2688348
(E)-2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 75407846
2-cyano-3-[2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 71997113
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
methyl (E)-2-cyano-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 90642991
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate (CID 167893561) is methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate is COC(=O)/C(C#N)=C/c1cccc(F)c1OCC(F)(F)F.
What is the InChIKey of methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate?
The InChIKey is LTBRHFKSCGGKTE-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H9F4NO3/c1-20-12(19)9(6-18)5-8-3-2-4-10(14)11(8)21-7-13(15,16)17/h2-5H,7H2,1H3/b9-5+.
What are the key properties of methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate?
methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate has a molecular weight of 303.21 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 167893561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).