(E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid

C11H7F4IO4 — CID 122439890

IUPAC(E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid
SMILESC/C(=C\C(=O)O)Oc1cc(F)c(OC(F)(F)F)cc1I
InChIInChI=1S/C11H7F4IO4/c1-5(2-10(17)18)19-9-3-6(12)8(4-7(9)16)20-11(13,14)15/h2-4H,1H3,(H,17,18)/b5-2+
InChIKeyCBKYPUZWAYNERR-GORDUTHDSA-N
MW406.07 g/mol
LogP3.70
Rot. Bonds4

About (E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid

(E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid (PubChem CID 122439890) has the molecular formula C11H7F4IO4 and a molecular weight of 406.07 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid
PubChem CID122439890
Molecular FormulaC11H7F4IO4
Molecular Weight406.07 g/mol
Exact Mass405.93
IUPAC Name(E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid
SMILESC/C(=C\C(=O)O)Oc1cc(F)c(OC(F)(F)F)cc1I
InChIInChI=1S/C11H7F4IO4/c1-5(2-10(17)18)19-9-3-6(12)8(4-7(9)16)20-11(13,14)15/h2-4H,1H3,(H,17,18)/b5-2+
InChIKeyCBKYPUZWAYNERR-GORDUTHDSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-difluoro-5-(trifluoromethoxy)phenyl]ethanone
CID 171006054
1-fluoro-2,5-diiodo-4-(trifluoromethoxy)benzene
CID 118841669
3-(2,4-dichlorophenoxy)but-2-enoic acid
CID 139622057
1-[5-bromo-2-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 131629056
1-chloro-4-fluoro-2-iodo-5-(trifluoromethoxy)benzene
CID 171002272
1-[5-chloro-2-iodo-4-(trifluoromethoxy)phenyl]ethanone
CID 171009086
1-[4-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 170909672
(E)-3-[4-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650057
1-bromo-5-fluoro-4-iodo-2-(trifluoromethoxy)benzene
CID 171033218
[2-fluoro-4-methyl-5-(trifluoromethoxy)phenyl]carbamic acid
CID 175536008
1-chloro-5-fluoro-4-iodo-2-(trifluoromethoxy)benzene
CID 171002131
butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 67052573

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid (CID 122439890) is (E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid is C/C(=C\C(=O)O)Oc1cc(F)c(OC(F)(F)F)cc1I.
What is the InChIKey of (E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid?
The InChIKey is CBKYPUZWAYNERR-GORDUTHDSA-N. The full InChI is InChI=1S/C11H7F4IO4/c1-5(2-10(17)18)19-9-3-6(12)8(4-7(9)16)20-11(13,14)15/h2-4H,1H3,(H,17,18)/b5-2+.
What are the key properties of (E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid?
(E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid has a molecular weight of 406.07 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-iodo-4-(trifluoromethoxy)phenoxy]but-2-enoic acid is sourced from PubChem (CID 122439890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).