ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate

C13H11F5O3 — CID 132938050

IUPACethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11F5O3/c1-2-20-11(19)12(14,15)8-7-9-3-5-10(6-4-9)21-13(16,17)18/h3-8H,2H2,1H3/b8-7+
InChIKeyFMLKCZJBXVYVLF-BQYQJAHWSA-N
MW310.22 g/mol
LogP3.80
Rot. Bonds5

About ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate

ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate (PubChem CID 132938050) has the molecular formula C13H11F5O3 and a molecular weight of 310.22 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate
PubChem CID132938050
Molecular FormulaC13H11F5O3
Molecular Weight310.22 g/mol
Exact Mass310.06
IUPAC Nameethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11F5O3/c1-2-20-11(19)12(14,15)8-7-9-3-5-10(6-4-9)21-13(16,17)18/h3-8H,2H2,1H3/b8-7+
InChIKeyFMLKCZJBXVYVLF-BQYQJAHWSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (E)-2,2-difluoro-4-(4-methylphenyl)but-3-enoate
CID 132937364
ethyl (Z)-2,2-difluoro-4-(4-phenylphenyl)but-3-enoate
CID 163210308
ethyl (Z)-2,2-difluoro-4-(4-propylphenyl)but-3-enoate
CID 163210304
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
ethyl 2-cyano-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 75864718
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
diethyl 2-[2-[4-[2-[4-(trifluoromethoxy)benzoyl]oxyacetyl]phenyl]ethenyl]propanedioate
CID 174759549
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
1-[(Z)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 153000469
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate (CID 132938050) is ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate is CCOC(=O)C(F)(F)/C=C/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate?
The InChIKey is FMLKCZJBXVYVLF-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H11F5O3/c1-2-20-11(19)12(14,15)8-7-9-3-5-10(6-4-9)21-13(16,17)18/h3-8H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate?
ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate has a molecular weight of 310.22 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-4-[4-(trifluoromethoxy)phenyl]but-3-enoate is sourced from PubChem (CID 132938050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).