4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid

C12H10F3IO3 — CID 71424190

IUPAC4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid
SMILESO=C(O)C=CCOCc1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C12H10F3IO3/c13-12(14,15)9-3-4-10(16)8(6-9)7-19-5-1-2-11(17)18/h1-4,6H,5,7H2,(H,17,18)
InChIKeyVNCKWTHGINMOQJ-UHFFFAOYSA-N
MW386.11 g/mol
LogP3.47
Rot. Bonds5

About 4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid

4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid (PubChem CID 71424190) has the molecular formula C12H10F3IO3 and a molecular weight of 386.11 g/mol. Its IUPAC name is 4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid.

Molecular Properties

Compound Name4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid
PubChem CID71424190
Molecular FormulaC12H10F3IO3
Molecular Weight386.11 g/mol
Exact Mass385.96
IUPAC Name4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid
SMILESO=C(O)C=CCOCc1cc(C(F)(F)F)ccc1I
InChIInChI=1S/C12H10F3IO3/c13-12(14,15)9-3-4-10(16)8(6-9)7-19-5-1-2-11(17)18/h1-4,6H,5,7H2,(H,17,18)
InChIKeyVNCKWTHGINMOQJ-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.11
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
2-[2-(methoxymethyl)-5-(trifluoromethyl)phenyl]acetic acid
CID 91883910
1-bromo-2-(prop-2-enoxymethyl)-4-(trifluoromethyl)benzene
CID 164866860
4-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]but-2-enoic acid
CID 174628679
trifluoro-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]boranuide
CID 171374124
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
2-iodo-5-(trifluoromethyl)benzaldehyde
CID 71650906
4-[2,6-dipropyl-4-(trifluoromethyl)phenyl]but-2-enoic acid
CID 174628674
(E)-4-(fluoromethoxy)but-2-enoic acid
CID 140934870
(E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 66856039
2-[2-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]acetic acid
CID 170999461
(E)-4-(2-iodophenoxy)but-2-enoic acid
CID 62342305

Frequently Asked Questions

What is the IUPAC name of 4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid?
The IUPAC name of 4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid (CID 71424190) is 4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid.
What is the SMILES notation for 4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid?
The canonical SMILES for 4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid is O=C(O)C=CCOCc1cc(C(F)(F)F)ccc1I.
What is the InChIKey of 4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid?
The InChIKey is VNCKWTHGINMOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3IO3/c13-12(14,15)9-3-4-10(16)8(6-9)7-19-5-1-2-11(17)18/h1-4,6H,5,7H2,(H,17,18).
What are the key properties of 4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid?
4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid has a molecular weight of 386.11 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-iodo-5-(trifluoromethyl)phenyl]methoxy]but-2-enoic acid is sourced from PubChem (CID 71424190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).